Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28511
Common Name:	Dehydroabietic acid
Systematic Name:	(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
RefMet Name:	Dehydroabietic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	300.2089 (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:	C20H28O2
InChIKey:	NFWKVWVWBFBAOV-MISYRCLQSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:	Abietane diterpenoids [LMPR010405]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)c1ccc2c(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)c1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	94391
LIPID MAPS ID:	LMPR0104050005
CHEBI ID:	29571
HMDB ID:	HMDB0061925
KEGG ID:	C12078
NP-MRD ID(NMR):	NP0032641
EPA CompTox DB:	DTXCID10202932
Marine Natural Products DB:	CMNPD27791
Plant Metabolite Hub(Pmhub):	MS000011559

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