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CHEBI:182933 - (2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[[(1S,2R,4S,5R,10S,13R,17S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxane-2-carboxylic acid

ChEBI IDCHEBI:182933
ChEBI Name(2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[[(1S,2R,4S,5R,10S,13R,17S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H96O27
Net Charge0
Average Mass1237.390
Monoisotopic Mass1236.61390
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C59H96O27/c1-23-32(64)35(67)39(71)49(78-23)85-45-36(68)34(66)25(19-60)79-51(45)83-43-41(73)44(47(74)75)84-52(46(43)86-50-40(72)37(69)42(26(20-61)80-50)82-48-38(70)33(65)24(62)21-76-48)81-31-11-12-55(6)27(54(31,4)5)9-13-56(7)28(55)10-14-59-29-17-53(2,3)15-16-58(29,22-77-59)30(63)18-57(56,59)8/h23-46,48-52,60-73H,9-22H2,1-8H3,(H,74,75)/t23-,24+,25+,26+,27?,28?,29?,30+,31-,32-,33-,34-,35+,36-,37+,38+,39+,40+,41-,42+,43-,44-,45+,46+,48-,49-,50-,51-,52+,55-,56+,57-,58+,59-/m0/s1
InChIKeyPDCAFVYIKFVFFL-DNLKNMKDSA-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,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[[(1S,2R,4S,5R,10S,13R,17S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxane-2-carboxylic acid (CHEBI:182933) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
(2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[[(1S,2R,4S,5R,10S,13R,17S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxane-2-carboxylic acid
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