CHEBI:41213 - bacteriopheophytin a

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name bacteriopheophytin a
ChEBI ID CHEBI:41213
ChEBI ASCII Name bacteriopheophytin a
Definition A bacteriopheophytin consisting of bacteriochlorophyll a with two hydrogen atoms replacing the magnesium centre.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C55H76N4O6
Net Charge 0
Average Mass 889.21510
Monoisotopic Mass 888.57649
InChI InChI=1S/C55H76N4O6/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/h25,27-32,34-35,39-40,51,57,59H,13-24,26H2,1-12H3/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t31-,32-,34-,35+,39-,40+,51-/m1/s1
InChIKey KWOZSBGNAHVCKG-SZQBJALDSA-N
SMILES CC[C@@H]1[C@@H](C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C(C)=O
ChEBI Ontology
Outgoing bacteriopheophytin a (CHEBI:41213) is a bacteriopheophytin (CHEBI:60411)
bacteriopheophytin a (CHEBI:41213) is a methyl ester (CHEBI:25248)
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-carboxylate
Synonyms Sources
Bacteriopheophytin ChemIDplus
bacteriopheophytin a UniProt
Registry Numbers Types Sources
1482484 Gmelin Registry Number Gmelin
17453-58-6 CAS Registry Number ChemIDplus
77984 Beilstein Registry Number Beilstein
Last Modified
06 March 2015