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CHEBI:184560 - Spongipregnoloside C

ChEBI IDCHEBI:184560
ChEBI NameSpongipregnoloside C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H62O15
Net Charge0
Average Mass770.910
Monoisotopic Mass770.40887
SMILES[H][C@@]12CC=C3C[C@@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(C)[C@H](O)C(O)[C@H]5O)[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](C(C)=O)CC[C@@]21[H]
InChIInChI=1S/C39H62O15/c1-16(41)22-8-9-23-21-7-6-19-14-20(10-12-38(19,4)24(21)11-13-39(22,23)5)51-37-34(54-36-31(47)29(45)27(43)18(3)50-36)32(48)33(25(15-40)52-37)53-35-30(46)28(44)26(42)17(2)49-35/h6,17-18,20-37,40,42-48H,7-15H2,1-5H3/t17?,18?,20-,21-,22+,23-,24-,25?,26-,27-,28?,29?,30+,31-,32-,33+,34?,35-,36-,37+,38-,39+/m0/s1
InChIKeyNDEUIBHHZWDISF-PJNQXHPLSA-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)
Spongipregnoloside C (CHEBI:184560) is a steroid saponin (CHEBI:61655)
IUPAC Name 
1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
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