Onjisaponin E (CHEBI:228329)

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CHEBI:228329 - Onjisaponin E

ChEBI ID	CHEBI:228329
ChEBI Name	Onjisaponin E
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C71H106O33
Net Charge	0
Average Mass	1487.596
Monoisotopic Mass	1486.66164
SMILES	[H][C@]12CC=C3[C@@](CO)(CC[C@@]4(C(=O)O[C@@H]5O[C@H](C)[C@H](OC(=O)/C=C/c6cc(OC)c(OC)c(OC)c6)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O)CCC(C)(C)C[C@@]34[H])[C@]1(C)CC[C@]1([H])[C@]2(C)C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]1(C)C(=O)O
InChI	InChI=1S/C71H106O33/c1-29-54(101-59-49(83)45(79)39(27-94-59)99-61-50(84)46(80)43(77)37(25-72)97-61)48(82)52(86)60(95-29)102-57-53(87)55(100-42(76)14-11-31-21-35(91-8)56(93-10)36(22-31)92-9)30(2)96-63(57)104-65(90)70-18-17-66(3,4)23-33(70)32-12-13-40-67(5)24-34(75)58(103-62-51(85)47(81)44(78)38(26-73)98-62)69(7,64(88)89)41(67)15-16-68(40,6)71(32,28-74)20-19-70/h11-12,14,21-22,29-30,33-34,37-41,43-55,57-63,72-75,77-87H,13,15-20,23-28H2,1-10H3,(H,88,89)/b14-11+/t29-,30+,33-,34-,37+,38+,39+,40+,41+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,57+,58-,59-,60-,61-,62-,63-,67+,68+,69-,70-,71-/m0/s1
InChIKey	AHYWXDLNKYGBDF-YCOMQNKVSA-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)
	Onjisaponin E (CHEBI:228329) is a triterpenoid saponin (CHEBI:61778)

IUPAC Name
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

IUPAC Name

(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

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10278554	ChemSpider