AOH

Summary

Name:	8(1)-OH-Chlorophyll aF
Formula:	C50 H60 Mg N4 O6
Formal charge:	-2
Formula weight:	837.34 Da
Component type:	NON-POLYMER
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C50H61N4O6.Mg/c1-12-34-29(6)36-23-37-30(7)35(19-20-42(56)60-22-21-28(5)18-14-17-27(4)16-13-15-26(2)3)47(53-37)45-46(50(58)59-11)49(57)44-32(9)39(54-48(44)45)25-41-43(33(10)55)31(8)38(52-41)24-40(34)51-36;/h15,17,21,23-25,30,33,35,46,55H,12-14,16,18-20,22H2,1-11H3,(H-,51,52,53,54,57);/q-1;/p-1/b27-17+,28-21+;/t30-,33-,35-,46+;/m0./s1
InChIKey	InChI	1.03	RSDQAIDZUXTOBN-UZWLNIDASA-M
SMILES_CANONICAL	CACTVS	3.385	CCC1=C(C)C2=[N@@-]3C1=Cc4n5c(C=C6C(=C7C(=O)[C@H](C(=O)OC)C8=C9[C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](C)C(=C2)[N@]9[Mg]35[N@-]6=C78)C)c([C@H](C)O)c4C
SMILES	CACTVS	3.385	CCC1=C(C)C2=[N-]3C1=Cc4n5c(C=C6C(=C7C(=O)[CH](C(=O)OC)C8=C9[CH](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[CH](C)C(=C2)[N]9[Mg]35[N-]6=C78)C)c([CH](C)O)c4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC1=C(C2=[N-]3C1=Cc4c(c(c5n4[Mg]36[N-]7=C8C(=C9N6C(=C2)[C@H]([C@@H]9CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)[C@H](C(=O)C8=C(C7=C5)C)C(=O)OC)[C@H](C)O)C)C
SMILES	OpenEye OEToolkits	2.0.6	CCC1=C(C2=[N-]3C1=Cc4c(c(c5n4[Mg]36[N-]7=C8C(=C9N6C(=C2)C(C9CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C)C(C(=O)C8=C(C7=C5)C)C(=O)OC)C(C)O)C)C