Structural Complex
Chemical ID: CLA
IUPAC Name: CHLOROPHYLL A
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CC2=c3c1c/c1[n]3[Mg@@]34<-[N]5=C(C=C/C5=C/c5ccc([n]53)/C=C3/CCC2=[N]->43)/C=1
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-,23,24,25,26,27);/q-1;+2/p-1
InChI Key: JQZXFDVZJQFAHW-UHFFFAOYSA-M
Physiochemical Descriptor:
Formula: C55 H72 Mg N4 O5
Molecular weight: 893.489
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 0
Rotatable Bonds: 31
Heavy Atoms: 65
Systematic name
Program Version Descriptor
ACDLabs 14.52 (T-4-S)-[(3S,4S,21R,23R,25R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-23,25-didehydrophorbine-23,25-diido-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium
OpenEye OEToolkits 3.1.0.0 methyl (5~{R},22~{S},23~{S})-17-ethenyl-12-ethyl-8,13,18,22-tetramethyl-6-oxidanylidene-23-[3-oxidanylidene-3-[(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-2,25$l^{4},26$l^{4},27-tetraza-1$l^{4}-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-5-carboxylate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(OC)C1C(=O)C2=C(C)C3=CC=4C(CC)=C(C)C5=Cc6c(C=C)c(C)c7C=C8C(C)C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C=9C1=C2N3[Mg](n76)(N5=4)N8=9
InChI InChI 1.06 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;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1
InChIKey InChI 1.06 ATNHDLDRLWWWCB-AENOIHSZSA-M
SMILES_CANONICAL CACTVS 3.385 CCC1=C(C)C2=Cc3n4[Mg][N@@]5C(=CC1=N2)C(=C6C(=O)[C@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
SMILES CACTVS 3.385 CCC1=C(C)C2=Cc3n4[Mg][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C=C)C
SMILES OpenEye OEToolkits 3.1.0.0 CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C=C)C
Chemical Database Mapping
Database Reference ID
DrugBank DB02133
PubChem 16667503,12085802
ChEBI 18230
SureChEMBL SCHEMBL38371
HMDB HMDB0038578
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