Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70590
Common Name:	Stylisterol B
Systematic Name:	(3S,7S,8R,9R,10S,13R,14R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,1R)-1,4,5-trimethylhex-2-enyl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,8-triol
RefMet Name:	Stylisterol B
Synonyms:	AC1NQZXJ; C14158 [PubChem Synonyms]
Exact Mass:	446.3396 (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:	C28H46O4
InChIKey:	SYIBODKBOJFRIS-AZEALQJHSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Cholesterol and derivatives [ST0101]
SMILES:	CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]3(CC[C@@H](CC3=C[C@@H]([C@@]21O)O)O)CO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282352
CHEBI ID:	34984
KEGG ID:	C14158
Marine Natural Products DB:	CMNPD15229
Plant Metabolite Hub(Pmhub):	MS000023540

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