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CHEBI:187063 - (23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranoside

ChEBI IDCHEBI:187063
ChEBI Name(23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H66O14
Net Charge0
Average Mass770.954
Monoisotopic Mass770.44526
SMILES[H][C@@]12CC=C3C[C@@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O[C@@H]4OC(C)[C@H](O)C(O)[C@@H]4O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](CC)[C@@H](O[C@]3(C)OC[C@H](C)C(O)C3O)C[C@@]21[H]
InChIInChI=1S/C40H66O14/c1-7-23-26(54-40(6)35(48)28(42)18(2)17-49-40)15-25-22-9-8-20-14-21(10-12-38(20,4)24(22)11-13-39(23,25)5)51-37-34(32(46)30(44)27(16-41)52-37)53-36-33(47)31(45)29(43)19(3)50-36/h8,18-19,21-37,41-48H,7,9-17H2,1-6H3/t18-,19?,21-,22+,23-,24-,25-,26-,27?,28?,29-,30+,31?,32-,33-,34?,35?,36-,37+,38-,39+,40-/m0/s1
InChIKeyIHRDOYOPDPYIMU-CTFJZIEXSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
(23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranoside (CHEBI:187063) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(2S,3S,5R)-2-[(2R,4S,5S)-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5S)-3,4-dihydroxy-2,5-dimethyloxan-2-yl]oxy-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
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