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CHEBI:41213 - bacteriopheophytin a

ChEBI IDCHEBI:41213
ChEBI Namebacteriopheophytin a
Stars
ASCII Namebacteriopheophytin a
DefinitionA bacteriopheophytin consisting of bacteriochlorophyll a with two hydrogen atoms replacing the magnesium centre.
Last Modified6 March 2015
DownloadsMolfile
FormulaC55H76N4O6
Net Charge0
Average Mass889.235
Monoisotopic Mass888.57649
SMILESCC[C@H]1c2cc3nc4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4nc(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=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
InChIKeyKWOZSBGNAHVCKG-SZQBJALDSA-N
ChEBI Ontology
Outgoing Relation(s)
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
Synonym  Source
BacteriopheophytinChemIDplus
UniProt Name  Source
bacteriopheophytin aUniProt
Registry NumbersSources
Beilstein:77984Beilstein
Gmelin:1482484Gmelin
CAS:17453-58-6ChemIDplus