[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bR,9R,10R,11S,12aR)-2-formyl-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CHEBI:181990)

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CHEBI:181990 - [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bR,9R,10R,11S,12aR)-2-formyl-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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ChEBI ID	CHEBI:181990
ChEBI Name	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bR,9R,10R,11S,12aR)-2-formyl-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C41H64O15
Net Charge	0
Average Mass	796.948
Monoisotopic Mass	796.42452
SMILES	CC1(C=O)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1
InChI	InChI=1S/C41H64O15/c1-36(18-43)10-12-41(35(52)56-34-31(51)29(49)28(48)24(16-42)54-34)13-11-39(4)20(21(41)14-36)6-7-26-37(2)15-22(45)32(55-33-30(50)27(47)23(46)17-53-33)38(3,19-44)25(37)8-9-40(26,39)5/h6,18,21-34,42,44-51H,7-17,19H2,1-5H3/t21?,22-,23+,24+,25?,26?,27-,28+,29-,30+,31+,32-,33-,34-,36?,37-,38-,39+,40+,41-/m0/s1
InChIKey	XMIDHJQDTWKJIZ-ZEMGKMIXSA-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,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bR,9R,10R,11S,12aR)-2-formyl-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CHEBI:181990) is a triterpenoid saponin (CHEBI:61778)

IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bR,9R,10R,11S,12aR)-2-ormyl-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Manual Xrefs	Databases
29813978	ChemSpider