CHEBI:45097 - (4S,10Z,16R)-phycourobilin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (4S,10Z,16R)-phycourobilin
ChEBI ID CHEBI:45097
ChEBI ASCII Name (4S,10Z,16R)-phycourobilin
Definition A urobilin that consists of 3,18-diethyl-2,7,13,17-tetramethyl-1,4,5,15,16,19,22,24-octahydro-21H-biline-8,12-dipropanoic acid bearing two oxo substituents at positions 1 and 19 (the 4S,10Z,16R-iseomer).
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:26101, CHEBI:45091
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C33H42N4O6
Net Charge 0
Average Mass 590.70994
Monoisotopic Mass 590.310
InChI InChI=1S/C33H42N4O6/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/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27+/m1/s1
InChIKey KDCCOOGTVSRCHX-YYVBKQGDSA-N
SMILES CCC1=C(C)C(=O)N[C@H]1Cc1[nH]c(\C=C2/N=C(C[C@H]3NC(=O)C(CC)=C3C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C
ChEBI Ontology
Outgoing (4S,10Z,16R)-phycourobilin (CHEBI:45097) is a urobilin (CHEBI:36378)
Incoming phycourobilin-bis-L-cysteine (CHEBI:26102) has functional parent (4S,10Z,16R)-phycourobilin (CHEBI:45097)
IUPAC Name
(4S,10Z,16R)-3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,4,5,15,16,19,22,24-octahydro-21H-biline-8,12-dipropanoic acid
Synonym Source
PHYCOUROBILIN PDBeChem
Manual Xref Database
PUB PDBeChem
View more database links
Last Modified
17 April 2012