Summary

IMPPAT Phytochemical identifier: IMPHY012946

Phytochemical name: Chlorophylls

Synonymous chemical names:
chlorophylls

External chemical identifiers:
CID:6449992

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Chemical structure information

SMILES:
COC(=O)C1C2=c3c(=C1[O-])c(c([n-]3)/C=C/1N=C(C(=C1CC)C)/C=C/1N=C(/C=C/3N=C2C(CCC(=O)OC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)C)C3C)C(=C1C=C)C)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+;

InChIKey:
ATNHDLDRLWWWCB-WNRKZQPVSA-M

DeepSMILES:
COC=O)CC=cc=C5[O-]))cc[n-]5)/C=CN=CC=C5CC)))C))/C=CN=C/C=CN=C%17CCCC=O)OC/C=C/CCCCCCCCCCCCC)C)))))C)))))C)))))C))))))))C5C)))))))C=C5C=C)))C)))))))))))C.[Mg+2]

Functional groups:
C/C=C(/C)C, COC(C)=O, C[O-], [Mg+2], c/C=C1N=C(/C=C2N=C(/C=C3/CCC(C)=N3)C(C)=C2C=C)C(C)=C1C, c[n-]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=NC1=Cc1cc3c([n-]1)=C(CC=3)C1=NC(=CC3=NC(=C2)C=C3)CC1

Scaffold Graph/Node level:
C1CC2CC3CCC(N3)C3CCC4CC(CC5CCC(CC1N2)N5)NC43

Scaffold Graph level:
C1CC2CC1CC1CCC(C1)CC1CC3CCC(C4CCC(C2)C4)C3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrapyrroles and derivatives

ClassyFire Subclass: Metallotetrapyrroles

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Prenyl quinone meroterpenoids

NP-Likeness score: 0.74

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Chemical structure download