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CHEBI:30033 - bacteriochlorophyll a

ChEBI IDCHEBI:30033
ChEBI Namebacteriochlorophyll a
Stars
ASCII Namebacteriochlorophyll a
Secondary ChEBI IDsCHEBI:2974, CHEBI:22685
Last Modified6 March 2015
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC55H74MgN4O6
Net Charge0
Average Mass911.524
Monoisotopic Mass910.54588
SMILESCC[C@H]1C2=[N+]3C(=Cc4c(C(C)=O)c(C)c5[n]4[Mg-2]34[n]3c(c(C)c6c3=C(C3=[N+]4C(=C5)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H](C(=O)OC)C6=O)=C2)[C@@H]1C
InChIInChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1
InChIKeyDSJXIQQMORJERS-AGGZHOMASA-M
Roles Classification
Biological Role:
cofactor  An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group).
ChEBI Ontology
Outgoing Relation(s)
bacteriochlorophyll a (CHEBI:30033) is a bacteriochlorophyll (CHEBI:38201)
bacteriochlorophyll a (CHEBI:30033) is a methyl ester (CHEBI:25248)
bacteriochlorophyll a (CHEBI:30033) is conjugate acid of bacteriochlorophyll a(1−) (CHEBI:61720)
Incoming Relation(s)
bacteriochlorophyll a(1−) (CHEBI:61720) is conjugate base of bacteriochlorophyll a (CHEBI:30033)
IUPAC Name 
[methyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylatato(2−)-κ4N23,N24,N25,N26]magnesium
Synonyms  Source
Bacterio-chlorophyll aKEGG COMPOUND
bacteriochlorophyll aJCBN
BACTERIOCHLOROPHYLL APDBeChem
Manual XrefsDatabases
C11242KEGG COMPOUND
BCLPDBeChem
DB01853DrugBank
Registry NumbersSources
Gmelin:1489014Gmelin
Beilstein:1208938Beilstein
Beilstein:6048929Beilstein
CAS:17499-98-8ChemIDplus