Bacteriochlorophyll a

CAS Registry Number®

17499-98-8
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CAS Name

Bacteriochlorophyll a

Molecular Formula

C55H74MgN4O6

Cite this Page

Bacteriochlorophyll a.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=17499-98-8 (retrieved 2024-05-20) (CAS RN: 17499-98-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=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

InChIKey

InChIKey=DSJXIQQMORJERS-AGGZHOMASA-M

SMILES

CC1=C2[N-]3[Mg+2]45[N]=6C(=C7C3=C1C(=O)[C@@H]7C(OC)=O)[C@@H](CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)[C@H](C)C6C=C8[N-]4C(=CC9=[N]5C(=C2)[C@H](CC)[C@H]9C)C(C(C)=O)=C8C

Canonical SMILES

O=C(OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)CCC1C=2C3=C4C(C(=O)C3C(=O)OC)=C(C5=CC6=[N]7C(=CC8=C(C(=O)C)C(=C9C=C([N]2[Mg+2]7([N-]89)[N-]54)C1C)C)C(C)C6CC)C

Other Names for this Substance

  • Magnesium, [(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-13,14-dihydro-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-κN23N24N25N26]-, (SP-4-2)-
  • Magnesium, [dihydrogen 9-acetyl-21-carboxy-14-ethyl-13,14-dihydro-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropionato(2-)]-, 21-methyl 3-phytyl ester, (E)-
  • Bacteriochlorophyll a
  • Magnesium, [3,7,11,15-tetramethyl-2-hexadecenyl 9-acetyl-14-ethyl-13,14-dihydro-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-κN23N24N25N26]-, [SP-4-2-[3S-[3α(2E,7S*,11S*),4β,13β,14α,21β]]]-
  • 3-Phorbinepropanoic acid, 9-acetyl-14-ethyl-13,14-dihydro-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, 3,7,11,15-tetramethyl-2-hexadecenyl ester, magnesium complex, [3S-[3α(2E,7S*,11S*),4β,13β,14α,21β]]-

Deleted or Replaced CAS Registry Numbers

13985-75-6, 16059-90-8, 19439-94-2, 19495-88-6

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