CL0

CHLOROPHYLL A ISOMER

Created: 2013-12-13
Last modified:  2014-02-05

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Chemical Details

Formal Charge2
Atom Count137
Chiral Atom Count8
Bond Count145
Aromatic Bond Count5
2D diagram of CL0

Chemical Component Summary

NameCHLOROPHYLL A ISOMER
FormulaC55 H72 Mg N4 O5
Molecular Weight893.489
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCC1=C(C)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C6=[N+]5[Mg]47[N]8C(=CC1=[N+]27)C(=C9C(=O)[CH](C(=O)OC)C6=C89)C)c(C)c3C=C
SMILESOpenEye OEToolkits1.7.6CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(C(=O)c8c7C)C(=O)OC)C)C=C)C
Canonical SMILESCACTVS3.385 CCC1=C(C)C2=Cc3n4c(C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N@@+]5[Mg]47[N@]8C(=CC1=[N@@+]27)C(=C9C(=O)[C@@H](C(=O)OC)C6=C89)C)c(C)c3C=C
Canonical SMILESOpenEye OEToolkits1.7.6 CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)[C@@H](C(=O)c8c7C)C(=O)OC)C)C=C)C
InChIInChI1.03 InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+4/p-1/b34-26+;/t32-,33-,37+,41+,51+;/m1./s1
InChIKeyInChI1.03 VIQFHHZSLDFWDU-DVXFRRMCSA-M