Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28497
Common Name:	Forskolin
Systematic Name:	(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate
Synonyms:	7beta-acetoxy-8,13-epoxy-1alpha,6beta,9alpha-trihydroxylabd-14-en-11-one; FORSKOLIN; colforsina; colforsine; colforsinum [PubChem Synonyms]
Exact Mass:	410.2305 (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:	C22H34O7
InChIKey:	OHCQJHSOBUTRHG-KGGHGJDLSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:	Labdane and halimane diterpenoids [LMPR010403]
MoNA MS spectra:	View MS spectra
SMILES:	C=C[C@@]1(C)CC(=O)[C@@]2([C@@]3(C)[C@H](CCC(C)(C)[C@@H]3[C@@H]([C@@H]([C@@]2(C)O1)OC(=O)C)O)O)O
Studies:	-

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External database links:

PubChem CID:	47936
LIPID MAPS ID:	LMPR0104030004
CHEBI ID:	42471
KEGG ID:	C09076
EPA CompTox DB:	DTXCID90209641
Plant Metabolite Hub(Pmhub):	MS000009374

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