Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28615
Common Name:	Cyrneine A
Systematic Name:	(3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	316.2038 (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:	C20H28O3
InChIKey:	IXBCZHOTZLYJDA-CUDHKJQZSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:	Cyathane diterpenoids [LMPR010426]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)C1=C2C3=CC=C(C[C@@H]([C@]3(C)CC[C@@]2(C)[C@@H](C1)O)O)C=O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12000424
LIPID MAPS ID:	LMPR0104260001
Natural Products Atlas ID:	NP011935
NP-MRD ID(NMR):	NP0006487

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