CHEBI:189512 - Carboxyatractyloside

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Carboxyatractyloside
ChEBI ID CHEBI:189512
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H46O18S2
Net Charge 0
Average Mass 770.810
Monoisotopic Mass 770.21256
InChI InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1
InChIKey AQFATIOBERWBDY-LNQSNDDKSA-N
SMILES S(O[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](O[C@H]2C[C@]3([C@]4([C@]5(C[C@@](CC4)(C([C@@H]5O)=C)[H])CC[C@@]3(C(C2)(C(O)=O)C(O)=O)[H])[H])C)O[C@@H]([C@H]1OS(O)(=O)=O)CO)(O)(=O)=O
Metabolite of Species Details
Oryza sativa (NCBI:txid4530) Found in leaf sheath (BTO:0005094). See: MetaboLights Study
ChEBI Ontology
Outgoing Carboxyatractyloside (CHEBI:189512) is a diterpene glycoside (CHEBI:71939)
IUPAC Name
(1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
Manual Xrefs Databases
16737649 ChemSpider
CXT PDBeChem
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