PhytoHub: Showing entry for Carboxyatractyloside

Carboxyatractyloside

Identification

PhytoHub ID

PHUB000007

Name

Carboxyatractyloside

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

770.81

Monoisotopic Mass

770.212556989

Chemical Formula

C₃₁H₄₆O₁₈S₂

IUPAC Name

(1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-{[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid

InChI Key

AQFATIOBERWBDY-LNQSNDDKSA-N

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

SMILES

CC(C)CC(=O)O[[email protected]]1[[email protected]](O[[email protected]]2C[[email protected]@]3(C)[[email protected]@H]4CC[[email protected]@H]5C[[email protected]@]4(CC[[email protected]@H]3C(C2)(C(O)=O)C(O)=O)[[email protected]@H](O)C5=C)O[[email protected]](CO)[[email protected]@H](OS(O)(=O)=O)[[email protected]@H]1OS(O)(=O)=O

Structure