Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29172
Common Name:	2-methyl-32,35-anhydrobacteriohopanetetrol
Systematic Name:	(3S,4S)-2-[3-[(5aR,5bR,10S,11aS,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]butyl]oxolane-3,4-diol
Synonyms:	[PubChem Synonyms]
Exact Mass:	542.4699 (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:	C36H62O3
InChIKey:	ZBRIHUCMKYGHKV-BEHWITHGSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Hopanoids [PR04]
SMILES:	C[C@H]1CC(C)(C)C2CC[C@]3(C)C(CCC4[C@@]5(C)CCC(C(C)CCC6[C@H]([C@H](CO6)O)O)C5CC[C@@]34C)[C@@]2(C)C1
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	42608332
LIPID MAPS ID:	LMPR04000025

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