Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29163
Common Name:	N-tryptophanyl-35-aminobacteriohopane-32,33,34-triol
Systematic Name:	N-[7-[(5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl]-2-amino-3-(1H-indol-3-yl)propanamide
RefMet Name:	N-Tryptophanyl-35-aminobacteriohopane-32,33,34-triol
Synonyms:	[PubChem Synonyms]
Exact Mass:	731.5601 (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:	C46H73N3O4
InChIKey:	XTJANJPNCSBRIB-XYDBGSQQSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Hopanoids [PR04]
SMILES:	CC(CCC(C(C(CNC(=O)C(Cc1c[nH]c2ccccc12)N)O)O)O)C1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]12C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42608323
LIPID MAPS ID:	LMPR04000016

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