Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53251
Common Name:	(-)-stercobilinogen
Systematic Name:	(2R,3R,4S,16S,17R,18R)-10,23-dihydrostercobilin;(2R,3R,4S,16S,17R,18R)-2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-21H-biline-8,12-dipropanoic acid
RefMet Name:	L-Urobilinogen
Synonyms:	(2R,3R,4S,16S,17R,18R)-2,17-diethyl-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid; L-Stercobilinogen; Stercobilinogen [PubChem Synonyms]
Exact Mass:	596.3574 (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:	C33H48N4O6
InChIKey:	VKGRRZVYCXLHII-OLFWPHQKSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:	Bilirubins [C0001593]
ClassyFire direct parent:	Bilirubins [C0001593]
SMILES:	CC[C@@H]1[C@@H](C)C(=O)N[C@H]1Cc1c(C)c(CCC(=O)O)c(Cc2c(CCC(=O)O)c(C)c(C[C@H]3[C@H](C)[C@@H](CC)C(=O)N3)[nH]2)[nH]1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	9548718
CHEBI ID:	6320
HMDB ID:	HMDB0004157
KEGG ID:	C05789
Plant Metabolite Hub(Pmhub):	MS000018866

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