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CHEBI:61706 - dinoflagellate luciferin(2−)

ChEBI IDCHEBI:61706
ChEBI Namedinoflagellate luciferin(2−)
Stars
ASCII Namedinoflagellate luciferin(2-)
DefinitionA dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of dinoflagellate luciferin.
Last Modified3 April 2014
SubmitterGareth Owen
DownloadsMolfile
FormulaC33H38N4O6
Net Charge-2
Average Mass586.689
Monoisotopic Mass586.28023
SMILES[H][C@]1(C(=O)[O-])N/C(=C2/CC(=O)c3c2nc(Cc2nc(CC4NC(=O)C(C)=C4C=C)c(C)c2CC)c3C)[C@@H](CCC(=O)[O-])[C@@H]1C
InChIInChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-2/b30-21-/t15-,20-,25?,29-/m0/s1
InChIKeyQUHVVVWAQMRCSJ-IXXPHHLHSA-L
ChEBI Ontology
Outgoing Relation(s)
dinoflagellate luciferin(2−) (CHEBI:61706) is a dicarboxylic acid dianion (CHEBI:28965)
dinoflagellate luciferin(2−) (CHEBI:61706) is conjugate base of dinoflagellate luciferin(1−) (CHEBI:61796)
Incoming Relation(s)
dinoflagellate luciferin(1−) (CHEBI:61796) is conjugate acid of dinoflagellate luciferin(2−) (CHEBI:61706)
IUPAC Name 
(1S,2S,3S)-1-carboxylato-3-(2-carboxylatoethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),52-dione
Synonyms  Source
(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methylpyrrolidine-2-carboxylateIUPAC
(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-prolinateIUPAC
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