Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70589
Common Name:	Stylisterol A
Systematic Name:	(3S,7S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-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
Synonyms:	AC1NQZXG; C14157 [PubChem Synonyms]
Exact Mass:	430.3447 (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:	C28H46O3
InChIKey:	BGFRISIFIPOKIE-NSBKTGGPSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Ergosterols and C24-methyl derivatives [ST0103]
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(C)CC[C@@H](CC3=C[C@@H]([C@@]21O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282351
KEGG ID:	C14157
Marine Natural Products DB:	CMNPD15228
Plant Metabolite Hub(Pmhub):	MS000023539

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.