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CHEBI:49969 - 2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acid

Default Structure
ChEBI IDCHEBI:49969
ChEBI Name2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acid
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC32H26O14
Net Charge0
Average Mass634.546
Monoisotopic Mass634.13226
SMILES[H]OC(=O)C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])[H])C2=C(C(=O)c3c(O[H])c([H])c(-c4c([H])c(O[H])c5c(c4O[H])C(=O)C4=C(C5=O)C([H])([H])[C@@]([H])(C([H])([H])C(=O)O[H])O[C@]4([H])C([H])([H])[H])c(O[H])c3C2=O)C1([H])[H]
InChIInChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1
InChIKeyVTIKDEXOEJDMJP-WYUUTHIRSA-N
ChEBI Ontology
Outgoing Relation(s)
2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acid (CHEBI:49969) is a unclassifieds (CHEBI:27189)
Synonyms  Source
2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acidPDBeChem
ActinorhodineKEGG COMPOUND
Manual XrefsDatabases
C06691KEGG COMPOUND
ZCTPDBeChem
Registry NumbersSources
CAS:1397-77-9KEGG COMPOUND