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CHEBI:181635 - (1S,4S,8S,9S,11R,13R,14R,16R)-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-11,14,16-triol

ChEBI IDCHEBI:181635
ChEBI Name(1S,4S,8S,9S,11R,13R,14R,16R)-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-11,14,16-triol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H50O10
Net Charge0
Average Mass606.753
Monoisotopic Mass606.34040
SMILES[H][C@@]12CC=C3C[C@@H](O)C[C@@H](O)[C@]3(C)C1C(O)C[C@@]1(C)C2C[C@]2([H])OC(CCC(=C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C)[C@]12[H]
InChIInChI=1S/C33H50O10/c1-15(14-41-31-30(40)29(39)28(38)24(13-34)43-31)5-8-22-16(2)26-23(42-22)11-20-19-7-6-17-9-18(35)10-25(37)33(17,4)27(19)21(36)12-32(20,26)3/h6,18-21,23-31,34-40H,1,5,7-14H2,2-4H3/t18-,19+,20?,21?,23+,24-,25-,26+,27?,28-,29+,30-,31-,32+,33-/m1/s1
InChIKeyFTAAFHHJONDBNZ-KPQBCFITSA-N
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)
(1S,4S,8S,9S,11R,13R,14R,16R)-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-11,14,16-triol (CHEBI:181635) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(1S,4S,8S,9S,11R,13R,14R,16R)-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-11,14,16-triol
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