BCB

BACTERIOCHLOROPHYLL B

Created: 1999-07-08
Last modified:  2023-09-23

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Chemical Details

Formal Charge2
Atom Count138
Chiral Atom Count9
Bond Count146
Aromatic Bond Count5
2D diagram of BCB
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Chemical Component Summary

NameBACTERIOCHLOROPHYLL B
FormulaC55 H72 Mg N4 O6
Molecular Weight909.488
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COC(=O)[CH]1C(=O)C2=C(C)C3=CC4=[N+]5C(=Cc6n7c(C=C8[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C9=[N+]8[Mg]57[N]3C2=C19)c(C)c6C(C)=O)[CH](C)C4=CC
SMILESOpenEye OEToolkits2.0.7CC=C1c2cc3c(c4c5n3[Mg]67[n+]2c(cc8n6c(cc9[n+]7c(c5C(C4=O)C(=O)OC)C(C9C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)c(c8C(=O)C)C)C1C)C
Canonical SMILESCACTVS3.385 COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=[N@+]5C(=Cc6n7c(C=C8[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C9=[N@@+]8[Mg]57[N@]3C2=C19)c(C)c6C(C)=O)[C@H](C)\C4=C/C
Canonical SMILESOpenEye OEToolkits2.0.7 C/C=C\1/c2cc3c(c4c5n3[Mg]67[n+]2c(cc8n6c(cc9[n+]7c(c5[C@H](C4=O)C(=O)OC)[C@H]([C@@H]9C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c(c8C(=O)C)C)C1C)C
InChIInChI1.06 InChI=1S/C55H73N4O6.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;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+4/p-1/b33-25+,39-13+;/t31-,32-,34-,35+,40+,51-;/m1./s1
InChIKeyInChI1.06 QNWPCDKNPGOYNP-DSENBSCCSA-M