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CHEBI:182748 - (2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[(4S,5'S,6R,7S,8R,9S,13R,14R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

ChEBI IDCHEBI:182748
ChEBI Name(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[(4S,5'S,6R,7S,8R,9S,13R,14R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H62O12
Net Charge0
Average Mass722.913
Monoisotopic Mass722.42413
SMILES[H][C@]12[C@H](C)[C@@]3(CC[C@H](C)CO3)O[C@@]1([H])CC1C3CC=C4C[C@H](O)C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@]4(C)C3CC[C@@]12C
InChIInChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(40)14-27(38(21,6)24(23)10-11-37(25,28)5)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18-,19-,20-,22-,23?,24?,25?,26-,27+,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,39+/m0/s1
InChIKeyOWGURJWJHWYCIQ-KDGNORDSSA-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)
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[(4S,5'S,6R,7S,8R,9S,13R,14R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CHEBI:182748) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[(4S,5'S,6R,7S,8R,9S,13R,14R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
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