Summary

IMPPAT Phytochemical identifier: IMPHY006456

Phytochemical name: magnesium;methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.

Synonymous chemical names:
chlorophyll a

External chemical identifiers:
CID:6398441

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Chemical structure information

SMILES:
COC(=O)[C@@H]1C2=c3c(C1=O)c(/c(=C/C1=[NH+]/C(=Cc4[n-]c(/C=C/5[NH+]=C2[C@@H](CCC(=O)OC/C=C(/CCC[C@H](CCC[C@@H](CCCC(C)C)C)C)C)[C@@H]5C)c(C)c4C=C)/C(=C1CC)C)/[n-]3)C.[Mg+2]

InChI:
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:
ATNHDLDRLWWWCB-DEFWCSOQSA-O

DeepSMILES:
COC=O)[C@@H]C=ccC5=O))c/c=C/C=[NH+]/C=Cc[n-]c/C=C[NH+]=C%17[C@@H]CCC=O)OC/C=C/CCC[C@H]CCC[C@@H]CCCCC)C)))))C)))))C)))))C))))))))[C@@H]5C)))))))cC)c5C=C))))))))/C=C5CC)))C))))))/[n-]5))C.[Mg+2]

Functional groups:
C/C=C(/C)C, COC(C)=O, [Mg+2], cC(C)=C(c)C, cC(C)=O, cC=C, c[n-]c, c[nH+]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Cc2c3[nH+]c(cc4ccc(cc5[nH+]c(cc6cc1c2[n-]6)C=C5)[n-]4)CC3

Scaffold Graph/Node level:
OC1CC2C3CCC(CC4CCC(CC5CCC(CC6CC1C2N6)N5)N4)N3

Scaffold Graph level:
CC1CC2C3CCC(CC4CCC(CC5CCC(C5)CC5CC1C2C5)C4)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrapyrroles and derivatives

ClassyFire Subclass: Chlorins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Prenyl quinone meroterpenoids

NP-Likeness score: 0.85

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Chemical structure download