Showing entry for Carboxyatractyloside

PhytoHub ID

PHUB000007

Name

Carboxyatractyloside

Synonyms

Not Available

CAS Number

Not Available

Average Mass

768.8

Monoisotopic Mass

768.198004085

Chemical Formula

C₃₁H₄₄O₁₈S₂

IUPAC Name

(1S,9R,13R,15R)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylate

InChI Key

AQFATIOBERWBDY-VUQDFJQVSA-L

InChI Identifier

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)/p-2/t16-,17?,18?,19?,20?,22?,23?,24?,25-,26?,29-,30+/m1/s1

SMILES

[H]OC([H])([H])C1([H])OC([H])(OC2([H])C([H])([H])C(C([O-])=O)(C([O-])=O)C3([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[C@]([H])(C(=C([H])[H])[C@@]4([H])O[H])C([H])([H])C([H])([H])C5([H])[C@@]3(C([H])([H])[H])C2([H])[H])C([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(OS(=O)(=O)O[H])C1([H])OS(=O)(=O)O[H]

Structure

MOLSDFPDBSMILESInChI

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Structure for Carboxyatractyloside

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