CHEBI:6320 - (−)-stercobilinogen

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ChEBI Name (−)-stercobilinogen
ChEBI ID CHEBI:6320
ChEBI ASCII Name (-)-stercobilinogen
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C33H48N4O6
Net Charge 0
Average Mass 596.75758
Monoisotopic Mass 596.357
InChI InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t16-,19-,20-,21-,26+,27+/m1/s1
InChIKey VKGRRZVYCXLHII-OLFWPHQKSA-N
SMILES [H][C@@]1(Cc2[nH]c(Cc3[nH]c(C[C@]4([H])NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[C@H](CC)[C@H]1C
ChEBI Ontology
Outgoing (−)-stercobilinogen (CHEBI:6320) is a stercobilinogen (CHEBI:36479)
IUPAC Names
(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
Note: (2006-09-11) An equivalent name based on the skeletal numbering used for the stercobilin parent structure would be (2R,3R,4S,16S,17R,18R)-3,18-diethyl-2,7,13,17-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. However, because of the symmetrical nature of the stercobilinogen molecule the direction of the skeletal numbering is reversed so that the earlier-cited substituents (the ethyl groups) may take the preferred lower locants 2,17.
Synonyms Sources
(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 ChemIDplus
L-Stercobilinogen KEGG COMPOUND
Stercobilinogen KEGG COMPOUND
Manual Xref Database
C05789 KEGG COMPOUND
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Registry Number Type Source
17095-63-5 CAS Registry Number ChemIDplus
Last Modified
12 September 2006