Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28543
Common Name:	Podocarpic acid
Systematic Name:	12-hydroxypodocarpa-8,11,13-trien-16-oic acid
RefMet Name:	Podocarpic acid
Synonyms:	(1S,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethylphenanthrene-1-carboxylic acid; (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid; Podocarpic acid [PubChem Synonyms]
Exact Mass:	274.1569 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C17H22O3
InChIKey:	VJILEYKNALCDDV-OIISXLGYSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:	Podocarpane diterpenoids [LMPR010412]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@@]12CCC[C@@](C)([C@@H]2CCc2ccc(cc12)O)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	93017
LIPID MAPS ID:	LMPR0104120002
CHEBI ID:	8277
KEGG ID:	C09171
Plant Metabolite Hub(Pmhub):	MS000020509

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y