Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35003
Common Name:	Theonellasterol G
Systematic Name:	4-methylene-5alpha-poriferast-8(9)-en-3beta,11beta,14alpha,15alpha-tetrol
Synonyms:	4-methylene-24S-ethylcholest-8(9)-en-3beta,11beta,14alpha,15alpha-tetraol [PubChem Synonyms]
Exact Mass:	474.3709 (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:	C30H50O4
InChIKey:	JHWFNPQAVWUMPC-OQRWVIDESA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Stigmasterols and C24-ethyl derivatives [ST0104]
SMILES:	CC[C@@H](CC[C@@H](C)[C@H]1C[C@@H]([C@]2(C3=C([C@H](C[C@]12C)O)[C@@]1(C)CC[C@@H](C(=C)[C@@H]1CC3)O)O)O)C(C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52931401
LIPID MAPS ID:	LMST01040186
Marine Natural Products DB:	CMNPD21413

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