(2S,3S,4S,5R,6R)-6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CHEBI:181272)

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CHEBI:181272 - (2S,3S,4S,5R,6R)-6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

ChEBI ID	CHEBI:181272
ChEBI Name	(2S,3S,4S,5R,6R)-6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C58H92O26
Net Charge	0
Average Mass	1205.348
Monoisotopic Mass	1204.58768
SMILES	C/C=C(/C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C12CO
InChI	InChI=1S/C58H92O26/c1-10-23(2)48(75)79-32-18-53(3,4)17-25-24-11-12-30-55(7)15-14-31(54(5,6)29(55)13-16-56(30,8)57(24,9)45(71)46(72)58(25,32)22-61)80-52-44(38(68)37(67)42(82-52)47(73)74)84-50-40(70)41(35(65)28(20-60)78-50)81-51-43(33(63)26(62)21-76-51)83-49-39(69)36(66)34(64)27(19-59)77-49/h10-11,25-46,49-52,59-72H,12-22H2,1-9H3,(H,73,74)/b23-10-/t25?,26-,27+,28+,29?,30?,31?,32?,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45?,46?,49-,50-,51-,52+,55?,56?,57?,58?/m0/s1
InChIKey	HOYCWYFKKSOZBH-KJCXDNIYSA-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)-6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CHEBI:181272) is a triterpenoid saponin (CHEBI:61778)

IUPAC Name
(2S,3S,4S,5R,6R)-6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

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