Summary

IMPPAT Phytochemical identifier: IMPHY000853

Phytochemical name: Chlorophyll B

Synonymous chemical names:
chlorophyll b

External chemical identifiers:
CID:46926108, ChEBI:27888, FDASRS:5712ZB110R, SureChEMBL:SCHEMBL38268

---

Chemical structure information

SMILES:
COC(=O)[C@@H]1/C/2=C3/N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)C)/C=c/3[n-]/c(=CC4=N/C(=Cc5[n-]c2c(C1=O)c5C)/C(=C4C=O)CC)/c(c3C)C=C.[Mg+2]

InChI:
InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1

InChIKey:
NSMUHPMZFPKNMZ-VBYMZDBQSA-M

DeepSMILES:
COC=O)[C@@H]/C=C/N=C[C@H][C@@H]/5CCC=O)OC/C=C/CCC[C@@H]CCC[C@@H]CCCCC)C)))))C)))))C)))))C)))))))))C))/C=c[n-]/c=CC=N/C=Cc[n-]c%16cC%19=O))c5C)))))))/C=C5C=O)))CC)))))))/cc5C))C=C.[Mg+2]

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Cc2c3nc(cc4ccc(cc5nc(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

---

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-Likeness score: 1.018

---

Chemical structure download