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CHEBI:91020 - actinorhodin(3−)

ChEBI IDCHEBI:91020
ChEBI Nameactinorhodin(3−)
Stars
ASCII Nameactinorhodin(3-)
DefinitionA dicarboxylic acid anion obtained by deprotonation of the carboxy groups as well as the 10'-hydroxy group of actinorhodin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified8 April 2016
SubmitterAnne Morgat
DownloadsMolfile
FormulaC32H23O14
Net Charge-3
Average Mass631.522
Monoisotopic Mass631.11043
SMILESC[C@H]1O[C@H](CC(=O)[O-])Cc2c(O)c3c(c([O-])c21)C(=O)C(C1=CC(=O)c2c(O)c4c(c(O)c2C1=O)[C@@H](C)O[C@H](CC(=O)[O-])C4)=CC3=O
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/h7-12,41-44H,3-6H2,1-2H3,(H,35,36)(H,37,38)/p-3/t9-,10-,11+,12+/m1/s1
InChIKeyFXTIILIJTTYSLT-WYUUTHIRSA-K
ChEBI Ontology
Outgoing Relation(s)
actinorhodin(3−) (CHEBI:91020) is a dicarboxylic acid anion (CHEBI:35693)
actinorhodin(3−) (CHEBI:91020) is conjugate base of actinorhodin (CHEBI:2448)
Incoming Relation(s)
actinorhodin (CHEBI:2448) is conjugate acid of actinorhodin(3−) (CHEBI:91020)
IUPAC Name 
2,2'-[(1R,1'R,3S,3'S)-5,5',10-trihydroxy-1,1'-dimethyl-10'-oxido-6,6',9,9'-tetraoxo[3,3',4,4',6,6',9,9'-octahydro-1H,1'H-8,8'-binaphtho[2,3-c]pyran]-3,3'-diyl]diacetate
UniProt Name  Source
actinorhodinUniProt