ISDA: 5V8K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: AOH

IUPAC Name: 8(1)-OH-Chlorophyll aF

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Cc2c3[n]4->[Mg@+2]56<-[n]7c(cc8[n-]->5c2CC8)C=Cc7cc2ccc(cc4C=C13)[n-]->62

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C50 H60 Mg N4 O6

Molecular weight: 837.340

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 26

Heavy Atoms: 61

Systematic name

Program	Version	Descriptor

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