ISDA: 9TLA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JWG

IUPAC Name: Chlorophyllide a

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Cc2c3[n]4->[Mg@+2]56<-[n]7c(cc8cc1c2[n-]->58)C=Cc7cc1ccc(cc4CC3)[n-]->61

InChI: InChI=1S/C22H15N4O.Mg/c27-21-11-18-20-6-5-16(25-20)8-14-2-1-12(23-14)7-13-3-4-15(24-13)9-17-10-19(21)22(18)26-17;/h1-4,7-10H,5-6,11H2,(H-,25,26,27);/q-3;+4/p-1/b13-7-,15-9-,16-8-;

InChI Key: PCZZVFJVHCSIEY-YETSGPANSA-M

Physiochemical Descriptor:

Formula: C35 H34 Mg N4 O5

Molecular weight: 614.973

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 12

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+4/p-2/t17-,21-,31+;/m0./s1
InChIKey	InChI	1.06	LRLVQWDKYFMPKX-NYABAGMLSA-L
SMILES_CANONICAL	CACTVS	3.385	CCC1=C(C)C2=[N@@+]3C1=Cc4n5c6C(=C7[C@@H](CCC(O)=O)[C@H](C)C8=[N@@+]7[Mg]35[N@@]9C(=C8)C(=C(C=C)C9=C2)C)[C@@H](C(=O)OC)C(=O)c6c4C
SMILES	CACTVS	3.385	CCC1=C(C)C2=[N+]3C1=Cc4n5c6C(=C7[CH](CCC(O)=O)[CH](C)C8=[N+]7[Mg]35[N]9C(=C8)C(=C(C=C)C9=C2)C)[CH](C(=O)OC)C(=O)c6c4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)[C@H]([C@@H]9CCC(=O)O)C)[C@H](C(=O)c8c7C)C(=O)OC)C)C=C)C
SMILES	OpenEye OEToolkits	2.0.7	CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)O)C)C(C(=O)c8c7C)C(=O)OC)C)C=C)C

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