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CHEBI:223132 - Murecholamide

ChEBI IDCHEBI:223132
ChEBI NameMurecholamide
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SubmitterMetaboLights
DownloadsMolfile
FormulaC31H54N2O6
Net Charge0
Average Mass550.781
Monoisotopic Mass550.39819
SMILESCC(=O)N(O)CCCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C31H54N2O6/c1-19(8-11-28(38)32-14-6-5-7-15-33(39)20(2)34)23-9-10-24-29-25(18-27(37)31(23,24)4)30(3)13-12-22(35)16-21(30)17-26(29)36/h19,21-27,29,35-37,39H,5-18H2,1-4H3,(H,32,38)/t19-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1
InChIKeyMRFSXFDFRQYUDK-WTZIRUNOSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (32015464)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Murecholamide (CHEBI:223132) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-N-[5-[acetyl(hydroxy)amino]pentyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide