(2r,3r,4r,6ar,6bs,8as,11r,12r,12as,14br)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid (CHEBI:183995)

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CHEBI:183995 - (2r,3r,4r,6ar,6bs,8as,11r,12r,12as,14br)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid

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ChEBI ID	CHEBI:183995
ChEBI Name	(2r,3r,4r,6ar,6bs,8as,11r,12r,12as,14br)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C36H56O12
Net Charge	0
Average Mass	680.832
Monoisotopic Mass	680.37718
SMILES	[H][C@]12C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@@]4(C)[C@]3(C)CC[C@@]1(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](C)[C@@]2(C)O
InChI	InChI=1S/C36H56O12/c1-17-9-12-36(30(45)48-28-25(41)24(40)23(39)20(16-37)47-28)14-13-32(3)18(26(36)35(17,6)46)7-8-21-31(2)15-19(38)27(42)34(5,29(43)44)22(31)10-11-33(21,32)4/h7,17,19-28,37-42,46H,8-16H2,1-6H3,(H,43,44)/t17-,19-,20-,21?,22?,23-,24+,25-,26-,27+,28+,31-,32-,33-,34-,35-,36+/m1/s1
InChIKey	YXSQSVWHKZZWDD-GDSLHKPESA-N

Species of Metabolite	Component	Source	Comments
Mus musculus (ncbitaxon:10090)	small intestine (BTO:0000651)	MetaboLights (MTBLS3486)	Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Nippostrongylus brasiliensis (ncbitaxon:27835)	Whole Organism (NCIT:C13413)	MetaboLights (MTBLS3486)

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)
	(2r,3r,4r,6ar,6bs,8as,11r,12r,12as,14br)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid (CHEBI:183995) is a triterpenoid saponin (CHEBI:61778)

IUPAC Name
(2R,3R,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid

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