Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35548
Common Name:	Suprasterol II
Systematic Name:	(5E,22E)-(3S,7R,13R,14S,17S,20S)-7,19-cyclo-8,19-cyclo-9,10-seco-5(10),22-ergostadien-3-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	396.3392 (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:	C28H44O
InChIKey:	OWTSKQLPTBUHOZ-JCSSQODFSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Secosteroids [ST03]
LIPID MAPS subclass:	Vitamin D2 and derivatives [ST0301]
SMILES:	CC(C)[C@@H](C)/C=C/[C@H](C)[C@@H]1CC[C@H]2[C@@]1(C)CCCC12[C@@H]2CC3=C(CC[C@@H](C3)O)C12
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24779617
LIPID MAPS ID:	LMST03010068
Plant Metabolite Hub(Pmhub):	MS000056705

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.