EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:61720 - bacteriochlorophyll a(1−)

ChEBI IDCHEBI:61720
ChEBI Namebacteriochlorophyll a(1−)
Stars
ASCII Namebacteriochlorophyll a(1-)
DefinitionThe cyclic tetrapyrrole anion that is bacteriochlorophyll a protonated to pH 7.3.
Last Modified7 January 2016
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC55H73MgN4O6
Net Charge-1
Average Mass910.516
Monoisotopic Mass909.53860
SMILESCC[C@H]1C2=Cc3c(C)c4c5[n]3[Mg-2]36[n]7c(c(C)c(C(C)=O)c7=CC(=[N+]23)[C@@H]1C)=CC1=[N+]6C(=C5[C-](C(=O)OC)C4=O)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C
InChIInChI=1S/C55H74N4O6.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;/h25,27-32,34-35,39-40H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-2;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+;/m1./s1
InChIKeyQOSUYSWYVJFCJO-VMLNTYRVSA-M
ChEBI Ontology
Outgoing Relation(s)
bacteriochlorophyll a(1−) (CHEBI:61720) is a cyclic tetrapyrrole anion (CHEBI:58941)
bacteriochlorophyll a(1−) (CHEBI:61720) is conjugate base of bacteriochlorophyll a (CHEBI:30033)
Incoming Relation(s)
bacteriochlorophyll a (CHEBI:30033) is conjugate acid of bacteriochlorophyll a(1−) (CHEBI:61720)
IUPAC Name 
[methyl (3S,4S,13R,14R)-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(3−)-κ4N23,N24,N25,N26]magnesate(1−)
UniProt Name  Source
bacteriochlorophyll aUniProt