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
ClassyFire class:	Tetrapyrroles and derivatives
ClassyFire subclass:	Bilirubins
ClassyFire direct parent:	Bilirubins
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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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
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.