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CHEBI:185763 - Spongipregnoloside B

ChEBI IDCHEBI:185763
ChEBI NameSpongipregnoloside B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H52O11
Net Charge0
Average Mass624.768
Monoisotopic Mass624.35096
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)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(C)=O)CC[C@@]21[H]
InChIInChI=1S/C33H52O11/c1-15(35)20-7-8-21-19-6-5-17-13-18(9-11-32(17,3)22(19)10-12-33(20,21)4)42-31-28(40)26(38)29(23(14-34)43-31)44-30-27(39)25(37)24(36)16(2)41-30/h5,16,18-31,34,36-40H,6-14H2,1-4H3/t16?,18-,19-,20+,21-,22-,23?,24-,25?,26+,27+,28?,29+,30-,31+,32-,33+/m0/s1
InChIKeyJQFWUNNBRBJPRS-WYSHLAQCSA-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 B (CHEBI:185763) is a steroid saponin (CHEBI:61655)
IUPAC Name 
1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,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
Manual XrefsDatabases
LMST02030218LIPID MAPS