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CHEBI:229019 - 5-Ene-methyl-cholate-3-O-beta-D-glucuronopyranosyl-(14)-alpha-L- rhamnopyranoside

ChEBI IDCHEBI:229019
ChEBI Name5-Ene-methyl-cholate-3-O-beta-D-glucuronopyranosyl-(14)-alpha-L- rhamnopyranoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H58O13
Net Charge0
Average Mass710.858
Monoisotopic Mass710.38774
SMILESCOC(=O)CCC(C)C1CCC2C3CC=C4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)CCC4(C)C3CCC12C
InChIInChI=1S/C37H58O13/c1-17(6-11-25(38)46-5)22-9-10-23-21-8-7-19-16-20(12-14-36(19,3)24(21)13-15-37(22,23)4)48-35-30(43)28(41)31(32(50-35)33(44)45)49-34-29(42)27(40)26(39)18(2)47-34/h7,17-18,20-24,26-32,34-35,39-43H,6,8-16H2,1-5H3,(H,44,45)/t17?,18-,20?,21?,22?,23?,24?,26-,27+,28+,29+,30+,31-,32-,34-,35+,36?,37?/m0/s1
InChIKeyMPKKJEOJHXOYGU-ADJNUPNFSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
5-Ene-methyl-cholate-3-O-beta-D-glucuronopyranosyl-(14)-alpha-L- rhamnopyranoside (CHEBI:229019) is a steroid glucosiduronic acid (CHEBI:26763)
IUPAC Name 
(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[[17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid