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actinorhodin(3-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_91020

A 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.).

Term info

Label

actinorhodin(3-)

Synonyms
  • 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
Subsets

3_STAR

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 [ IUPAC ]

charge

-3

formula

C32H23O14

has obo namespace

chebi_ontology

has related synonym

actinorhodin

id

CHEBI:91020

inchi

InChI=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

inchikey

FXTIILIJTTYSLT-WYUUTHIRSA-K

mass

631.518

monoisotopicmass

631.11043

smiles

C=1(C=2C(C3=C(C(C2)=O)C(=C4C(=C3[O-])[C@H](O[C@@H](C4)CC(=O)[O-])C)O)=O)C(=O)C5=C(C=6[C@H](O[C@@H](CC6C(=C5C(=O)C1)O)CC(=O)[O-])C)O