Showing entry for Atractyloside

PhytoHub ID

PHUB000005

Name

Atractyloside

Synonyms

Not Available

CAS Number

Not Available

Average Mass

724.79

Monoisotopic Mass

724.208174845

Chemical Formula

C₃₀H₄₄O₁₆S₂

IUPAC Name

(2R,3R,4R,5R,6R)-2-{[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-7-yl]oxy}-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-5-(sulfonatooxy)oxan-4-yl sulfate

InChI Key

FYQXODZRNSCOTR-QLKRWLHJSA-L

InChI Identifier

InChI=1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/p-2/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-/m1/s1

SMILES

[H][[email protected]]12C[[email protected]@]3(CC[[email protected]]4([H])[[email protected]@H](C[[email protected]](C[[email protected]@]4(C)[[email protected]]3([H])CC1)O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](OS([O-])(=O)=O)[[email protected]](OS([O-])(=O)=O)[[email protected]]1OC(=O)CC(C)C)C(O)=O)[[email protected]@H](O)C2=C

Structure

MOLSDFPDBSMILESInChI

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Structure for Atractyloside

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