CHEBI:91020 - actinorhodin(3−)

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ChEBI Name actinorhodin(3−)
ChEBI ID CHEBI:91020
ChEBI ASCII Name actinorhodin(3-)
Definition 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.).
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Anne Morgat
Supplier Information
Download Molfile XML SDF
Formula C32H23O14
Net Charge -3
Average Mass 631.518
Monoisotopic Mass 631.11043
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
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
ChEBI Ontology
Outgoing actinorhodin(3−) (CHEBI:91020) is a dicarboxylic acid anion (CHEBI:35693)
actinorhodin(3−) (CHEBI:91020) is conjugate base of actinorhodin (CHEBI:2448)
Incoming 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
Synonym Source
actinorhodin UniProt
Last Modified
08 April 2016