6-[[(3S,6aR,6bS,8aR,12aS,14bR)-8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:182260)

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CHEBI:182260 - 6-[[(3S,6aR,6bS,8aR,12aS,14bR)-8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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ChEBI ID	CHEBI:182260
ChEBI Name	6-[[(3S,6aR,6bS,8aR,12aS,14bR)-8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C52H82O22
Net Charge	0
Average Mass	1059.206
Monoisotopic Mass	1058.52977
SMILES	[H][C@@]12CC(C)(C)CC[C@]1(C(=O)OC1OC(CO)C(O)C1OC1OC(C)C(OC3OCC(O)C(O)C3O)C(O)C1O)C(O)C[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](OC4OC(C(=O)O)C(O)C(O)C4O)C(C)(C)C3CC[C@]21C
InChI	InChI=1S/C52H82O22/c1-21-38(71-42-35(61)30(56)24(54)20-67-42)34(60)37(63)43(68-21)73-40-31(57)25(19-53)69-45(40)74-46(66)52-16-15-47(2,3)17-23(52)22-9-10-27-49(6)13-12-29(70-44-36(62)32(58)33(59)39(72-44)41(64)65)48(4,5)26(49)11-14-50(27,7)51(22,8)18-28(52)55/h9,21,23-40,42-45,53-63H,10-20H2,1-8H3,(H,64,65)/t21?,23-,24?,25?,26?,27?,28?,29-,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,42?,43?,44?,45?,49-,50+,51+,52+/m0/s1
InChIKey	WOXFKHSZHQXBRF-FTRRJRRLSA-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)
	6-[[(3S,6aR,6bS,8aR,12aS,14bR)-8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:182260) is a triterpenoid saponin (CHEBI:61778)

IUPAC Name
6-[[(3S,6aR,6bS,8aR,12aS,14bR)-8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid