Showing metabocard for 2,4-Pentanedione (HMDB0031648) (2024)

Record InformationVersion5.0StatusDetected and QuantifiedCreation Date2012-09-11 17:44:38 UTCUpdate Date2023-02-21 17:21:07 UTCHMDB IDHMDB0031648Secondary Accession Numbers

HMDB31648

Metabolite IdentificationCommon Name2,4-PentanedioneDescription2,4-Pentanedione, also known as 2,4-dioxopentane or ACAC, belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Thus, 2,4-pentanedione is considered to be an oxygenated hydrocarbon. 2,4-Pentanedione has been detected, but not quantified in, a few different foods, such as blackberries (Rubus), evergreen blackberries (Rubus laciniatus), and papayas (Carica papaya). This could make 2,4-pentanedione a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2,4-Pentanedione.Structure

MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031648 (2,4-Pentanedione)

 Mrv0541 05061306032D 7 6 0 0 0 0 999 V2000 -1.9395 -0.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3041 0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0264 0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 -0.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0M END

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3D MOL for HMDB0031648 (2,4-Pentanedione)

HMDB0031648 RDKit 3D2,4-Pentanedione 15 14 0 0 0 0 0 0 0 0999 V2000 2.1488 -0.1512 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 0.3320 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 0.7502 1.7029 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 0.3444 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 -0.1754 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 -0.2261 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 -0.5739 -1.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 0.0261 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 0.4779 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -1.2273 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 -0.2160 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5218 1.4018 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 0.7916 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 -0.6796 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 -0.8746 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 1 8 1 0 1 9 1 0 1 10 1 0 4 11 1 0 4 12 1 0 6 13 1 0 6 14 1 0 6 15 1 0M END

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3D SDF for HMDB0031648 (2,4-Pentanedione)

 Mrv0541 05061306032D 7 6 0 0 0 0 999 V2000 -1.9395 -0.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3041 0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0264 0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 -0.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0M END> <DATABASE_ID>HMDB0031648> <DATABASE_NAME>hmdb> <SMILES>CC(=O)CC(C)=O> <INCHI_IDENTIFIER>InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3> <INCHI_KEY>YRKCREAYFQTBPV-UHFFFAOYSA-N> <FORMULA>C5H8O2> <MOLECULAR_WEIGHT>100.1158> <EXACT_MASS>100.0524295> <JCHEM_ACCEPTOR_COUNT>2> <JCHEM_AVERAGE_POLARIZABILITY>10.329231685781394> <JCHEM_BIOAVAILABILITY>1> <JCHEM_DONOR_COUNT>0> <JCHEM_FORMAL_CHARGE>0> <JCHEM_GHOSE_FILTER>0> <JCHEM_IUPAC>pentane-2,4-dione> <ALOGPS_LOGP>-0.20> <JCHEM_LOGP>0.32813377699999996> <ALOGPS_LOGS>0.15> <JCHEM_MDDR_LIKE_RULE>0> <JCHEM_NUMBER_OF_RINGS>0> <JCHEM_PHYSIOLOGICAL_CHARGE>0> <JCHEM_PKA_STRONGEST_ACIDIC>8.505447220392284> <JCHEM_PKA_STRONGEST_BASIC>-7.12467028891513> <JCHEM_POLAR_SURFACE_AREA>34.14> <JCHEM_REFRACTIVITY>26.090000000000003> <JCHEM_ROTATABLE_BOND_COUNT>2> <JCHEM_RULE_OF_FIVE>1> <ALOGPS_SOLUBILITY>1.40e+02 g/l> <JCHEM_TRADITIONAL_IUPAC>acetylacetone> <JCHEM_VEBER_RULE>1$$$$

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3D-SDF for HMDB0031648 (2,4-Pentanedione)

HMDB0031648 RDKit 3D2,4-Pentanedione 15 14 0 0 0 0 0 0 0 0999 V2000 2.1488 -0.1512 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 0.3320 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 0.7502 1.7029 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 0.3444 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 -0.1754 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 -0.2261 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 -0.5739 -1.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 0.0261 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 0.4779 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -1.2273 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 -0.2160 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5218 1.4018 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 0.7916 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 -0.6796 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 -0.8746 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 1 8 1 0 1 9 1 0 1 10 1 0 4 11 1 0 4 12 1 0 6 13 1 0 6 14 1 0 6 15 1 0M END

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PDB for HMDB0031648 (2,4-Pentanedione)

HEADER PROTEIN 06-MAY-13 NONETITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 O UNK 0 -3.620 -0.983 0.000 0.00 0.00 O+0HETATM 2 C UNK 0 -3.620 0.515 0.000 0.00 0.00 C+0HETATM 3 C UNK 0 -2.269 1.263 0.000 0.00 0.00 C+0HETATM 4 C UNK 0 -4.966 1.263 0.000 0.00 0.00 C+0HETATM 5 C UNK 0 -6.168 0.515 0.000 0.00 0.00 C+0HETATM 6 C UNK 0 -7.516 1.263 0.000 0.00 0.00 C+0HETATM 7 O UNK 0 -6.162 -0.983 0.000 0.00 0.00 O+0CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 MASTER 0 0 0 0 0 0 0 0 7 0 12 0END

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3D PDB for HMDB0031648 (2,4-Pentanedione)

COMPND HMDB0031648HETATM 1 C1 UNL 1 2.149 -0.151 -0.404 1.00 0.00 C HETATM 2 C2 UNL 1 1.271 0.332 0.691 1.00 0.00 C HETATM 3 O1 UNL 1 1.808 0.750 1.703 1.00 0.00 O HETATM 4 C3 UNL 1 -0.196 0.344 0.647 1.00 0.00 C HETATM 5 C4 UNL 1 -0.795 -0.175 -0.591 1.00 0.00 C HETATM 6 C5 UNL 1 -2.265 -0.226 -0.785 1.00 0.00 C HETATM 7 O2 UNL 1 -0.074 -0.574 -1.480 1.00 0.00 O HETATM 8 H1 UNL 1 3.226 0.026 -0.152 1.00 0.00 H HETATM 9 H2 UNL 1 1.994 0.478 -1.324 1.00 0.00 H HETATM 10 H3 UNL 1 1.995 -1.227 -0.639 1.00 0.00 H HETATM 11 H4 UNL 1 -0.603 -0.216 1.533 1.00 0.00 H HETATM 12 H5 UNL 1 -0.522 1.402 0.765 1.00 0.00 H HETATM 13 H6 UNL 1 -2.710 0.792 -0.890 1.00 0.00 H HETATM 14 H7 UNL 1 -2.760 -0.680 0.097 1.00 0.00 H HETATM 15 H8 UNL 1 -2.519 -0.875 -1.648 1.00 0.00 H CONECT 1 2 8 9 10CONECT 2 3 3 4CONECT 4 5 11 12CONECT 5 6 7 7CONECT 6 13 14 15END

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SMILES for HMDB0031648 (2,4-Pentanedione)

CC(=O)CC(C)=O

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INCHI for HMDB0031648 (2,4-Pentanedione)

InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

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Structure for HMDB0031648 (2,4-Pentanedione)

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3D Structure for HMDB0031648 (2,4-Pentanedione)

View in JSmolView NMR AssignmentsView Stereo Labels

Synonyms

Value	Source
2,4-Dioxopentane	ChEBI
2,4-Pentadione	ChEBI
ACAC	ChEBI
Acetoacetone	ChEBI
Acetyl 2-propanone	ChEBI
CH3-CO-CH2-CO-CH3	ChEBI
Hacac	ChEBI
Pentan-2,4-dione	ChEBI
Acetylacetone	Kegg
2,4-Pentandione	HMDB
4-Hydroxy-3-penten-2-one	HMDB
Acetyl acetone	HMDB
Acetyl-2-propanone	HMDB
Acetyl-acetone	HMDB
Benzil-related compound, 44	HMDB
CH3COCH2COCH3	HMDB
Diacetylmethane	HMDB
Pentane-2,4-dione	HMDB
Pentanedione	HMDB
Pentanedione-2,4	HMDB
Indium-111-acetylacetone	MeSH, HMDB
2,4-Pentanedione	ChEBI

Chemical FormulaC₅H₈O₂Average Molecular Weight100.1158Monoisotopic Molecular Weight100.0524295IUPAC Namepentane-2,4-dioneTraditional NameacetylacetoneCAS Registry Number123-54-6SMILES

CC(=O)CC(C)=O

InChI Identifier

InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

InChI KeyYRKCREAYFQTBPV-UHFFFAOYSA-NChemical TaxonomyDescription Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.KingdomOrganic compounds Super ClassOrganic oxygen compounds ClassOrganooxygen compounds Sub ClassCarbonyl compounds Direct Parent Beta-diketones Alternative Parents

Substituents

1,3-diketone
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular FrameworkAliphatic acyclic compoundsExternal Descriptors

beta-diketone (CHEBI:14750 )
Oxygenated hydrocarbons (LMFA12000075 )
a small molecule (CPD-8879 )

OntologyPhysiological effectNot AvailableDisposition

Biological location

Extracellular&nbsp(HMDB: HMDB0031648)
Cytoplasm&nbsp(HMDB: HMDB0031648)

Feces&nbsp(PMID: 26416813)

Route of exposure

Ingestion&nbsp(HMDB: HMDB0031648)

Source

Endogenous&nbsp(HMDB: HMDB0031648)

Plant&nbsp(HMDB: HMDB0031648)

Food&nbsp(HMDB: HMDB0031648)

Papaya&nbsp(FooDB: FOOD00041)

Evergreen blackberry&nbsp(FooDB: FOOD00901)
Blackberry&nbsp(FooDB: FOOD00906)

ProcessNot AvailableRoleNot AvailablePhysical PropertiesStateLiquidExperimental Molecular Properties

Property	Value	Reference
Melting Point	-23 °C	Not Available
Boiling Point	136.00 to 138.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	166 mg/mL at 20 °C	Not Available
LogP	0.40	Not Available

Experimental Chromatographic PropertiesNot AvailablePredicted Molecular Properties

Property	Value	Source
Water Solubility	140 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	0.33	ChemAxon
logS	0.15	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	26.09 m³·mol⁻¹	ChemAxon
Polarizability	10.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	124.899	30932474
DeepCCS	[M-H]-	122.995	30932474
DeepCCS	[M-2H]-	158.717	30932474
DeepCCS	[M+Na]+	133.268	30932474
AllCCS	[M+H]+	123.7	32859911
AllCCS	[M+H-H2O]+	119.3	32859911
AllCCS	[M+NH4]+	127.8	32859911
AllCCS	[M+Na]+	129.0	32859911
AllCCS	[M-H]-	124.8	32859911
AllCCS	[M+Na-2H]-	128.7	32859911
AllCCS	[M+HCOO]-	132.9	32859911

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Pentanedione	CC(=O)CC(C)=O	1179.2	Standard polar	33892256
2,4-Pentanedione	CC(=O)CC(C)=O	776.8	Standard non polar	33892256
2,4-Pentanedione	CC(=O)CC(C)=O	792.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-Pentanedione,1TMS,isomer #1	CC(=O)C=C(C)O[Si](C)(C)C	1050.1	Semi standard non polar	33892256
2,4-Pentanedione,1TMS,isomer #1	CC(=O)C=C(C)O[Si](C)(C)C	1003.6	Standard non polar	33892256
2,4-Pentanedione,1TMS,isomer #2	C=C(CC(C)=O)O[Si](C)(C)C	1026.4	Semi standard non polar	33892256
2,4-Pentanedione,1TMS,isomer #2	C=C(CC(C)=O)O[Si](C)(C)C	1008.1	Standard non polar	33892256
2,4-Pentanedione,2TMS,isomer #1	C=C(C=C(C)O[Si](C)(C)C)O[Si](C)(C)C	1198.5	Semi standard non polar	33892256
2,4-Pentanedione,2TMS,isomer #1	C=C(C=C(C)O[Si](C)(C)C)O[Si](C)(C)C	1162.2	Standard non polar	33892256
2,4-Pentanedione,2TMS,isomer #2	C=C(CC(=C)O[Si](C)(C)C)O[Si](C)(C)C	1165.0	Semi standard non polar	33892256
2,4-Pentanedione,2TMS,isomer #2	C=C(CC(=C)O[Si](C)(C)C)O[Si](C)(C)C	1206.0	Standard non polar	33892256
2,4-Pentanedione,1TBDMS,isomer #1	CC(=O)C=C(C)O[Si](C)(C)C(C)(C)C	1268.7	Semi standard non polar	33892256
2,4-Pentanedione,1TBDMS,isomer #1	CC(=O)C=C(C)O[Si](C)(C)C(C)(C)C	1208.3	Standard non polar	33892256
2,4-Pentanedione,1TBDMS,isomer #2	C=C(CC(C)=O)O[Si](C)(C)C(C)(C)C	1225.4	Semi standard non polar	33892256
2,4-Pentanedione,1TBDMS,isomer #2	C=C(CC(C)=O)O[Si](C)(C)C(C)(C)C	1203.5	Standard non polar	33892256
2,4-Pentanedione,2TBDMS,isomer #1	C=C(C=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1632.0	Semi standard non polar	33892256
2,4-Pentanedione,2TBDMS,isomer #1	C=C(C=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1610.3	Standard non polar	33892256
2,4-Pentanedione,2TBDMS,isomer #2	C=C(CC(=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1588.5	Semi standard non polar	33892256
2,4-Pentanedione,2TBDMS,isomer #2	C=C(CC(=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1610.5	Standard non polar	33892256

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2,4-Pentanedione EI-B (Non-derivatized)	splash10-00kf-9100000000-46d8c1174b4626f67753	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4-Pentanedione EI-B (Non-derivatized)	splash10-0006-9000000000-43699b9ce7635de34706	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4-Pentanedione EI-B (Non-derivatized)	splash10-000f-9100000000-339a18cfa2c9fef9fc0e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4-Pentanedione EI-B (Non-derivatized)	splash10-0006-9100000000-f1c22c3e7618740489d1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4-Pentanedione EI-B (Non-derivatized)	splash10-0006-9100000000-bbf09a0b601d6c1b37f4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4-Pentanedione EI-B (Non-derivatized)	splash10-0006-9100000000-d3295daaa18cb9c248cf	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4-Pentanedione EI-B (Non-derivatized)	splash10-00kf-9100000000-46d8c1174b4626f67753	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4-Pentanedione EI-B (Non-derivatized)	splash10-0006-9000000000-43699b9ce7635de34706	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4-Pentanedione EI-B (Non-derivatized)	splash10-000f-9100000000-339a18cfa2c9fef9fc0e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4-Pentanedione EI-B (Non-derivatized)	splash10-0006-9100000000-f1c22c3e7618740489d1	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4-Pentanedione EI-B (Non-derivatized)	splash10-0006-9100000000-bbf09a0b601d6c1b37f4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4-Pentanedione EI-B (Non-derivatized)	splash10-0006-9100000000-d3295daaa18cb9c248cf	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Pentanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-33ab101159a7d4a6d98e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Pentanedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Pentanedione 10V, Positive-QTOF	splash10-0ue9-7900000000-4812cbafad0eb4f8a68b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Pentanedione 20V, Positive-QTOF	splash10-0ue9-9500000000-985f6620ed06341c0d7a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Pentanedione 40V, Positive-QTOF	splash10-014l-9000000000-926b40c3b86762eb1664	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Pentanedione 10V, Negative-QTOF	splash10-0002-9000000000-198e7633acd8394443b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Pentanedione 20V, Negative-QTOF	splash10-0002-9000000000-d23c67af0511dd32e26d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Pentanedione 40V, Negative-QTOF	splash10-053r-9000000000-ccefb92ad120c18ac6ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Pentanedione 10V, Positive-QTOF	splash10-0006-9000000000-c7b1249dbd405b205390	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Pentanedione 20V, Positive-QTOF	splash10-0006-9000000000-afb1c573d3e6ae262efb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Pentanedione 40V, Positive-QTOF	splash10-0006-9000000000-96a8981ecdf0987e7d2e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Pentanedione 10V, Negative-QTOF	splash10-0a4i-9000000000-31737175df5f20440412	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Pentanedione 20V, Negative-QTOF	splash10-0a4i-9000000000-01cdf05ad77c40eb559b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Pentanedione 40V, Negative-QTOF	splash10-0a4i-9000000000-70ba0c83531aa46f69c5	2021-09-24	Wishart Lab	View Spectrum

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

General References

Yuan XH, Liu LM, Ying WB: [Preparation and spectral analysis of Bi(4-x) La(x)Ti3O12 ferroelectric thin films by metal-organic deposition method]. Guang Pu Xue Yu Guang Pu Fen Xi. 2007 Jul;27(7):1355-8. [PubMed:17944413 ]
Li C, Wang S, Huang Y, Zheng B, Tian Z, Wen Y, Li F: Synthesis, characterization and electrochemiluminescent properties of cyclometalated platinum(II) complexes with substituted 2-phenylpyridine ligands. Dalton Trans. 2013 Mar 21;42(11):4059-67. doi: 10.1039/c2dt32466k. Epub 2013 Jan 23. [PubMed:23340796 ]
Rao Ch S, Subash Y E: The effect of chronic tobacco smoking and chewing on the lipid profile. J Clin Diagn Res. 2013 Jan;7(1):31-4. doi: 10.7860/JCDR/2012/5086.2663. Epub 2013 Jan 1. [PubMed:23449989 ]
Yao C, Xu X, Wang J, Shi L, Li L: Low-temperature, solution-processed hole selective layers for polymer solar cells. ACS Appl Mater Interfaces. 2013 Feb;5(3):1100-7. doi: 10.1021/am302878m. Epub 2013 Jan 31. [PubMed:23331483 ]
Muyskens KJ, Alsum JR, Thielke TA, Boer JL, Heetderks TR, Muyskens MA: Photochemistry of UV-excited trifluoroacetylacetone and hexafluoroacetylacetone I: infrared spectra of fluorinated methylfuranones formed by HF photoelimination. J Phys Chem A. 2012 Dec 20;116(50):12305-13. doi: 10.1021/jp307725z. Epub 2012 Dec 6. [PubMed:23176295 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .