IMPPAT Phytochemical information: 
Cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tri
Cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tri
Summary

IMPPAT Phytochemical identifier: IMPHY011485

Phytochemical name: Cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tri

Synonymous chemical names:
cyanocobalamine, vitamin b-12, vitamin b12

External chemical identifiers:
CID:10887743
Chemical structure information

SMILES:
OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(OC(CNC(=O)CC[C@@]1(C)C2=N[C@H]([C@@H]1CC(=O)N)[C@]1(C)[N-]/C(=C(/C)C3=N/C(=CC4=N/C(=C2/C)/[C@@H](CCC(=O)N)C4(C)C)/[C@H]([C@]3(C)CC(=O)N)CCC(=O)N)/[C@H]([C@]1(C)CC(=O)N)CCC(=O)N)C)[O-])O)n1cnc2c1cc(C)c(c2)C.[C-]#N.[Co+3]

InChI:
InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31?,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1

InChIKey:
FDJOLVPMNUYSCM-WYVZQNDMSA-L

DeepSMILES:
OC[C@H]O[C@@H][C@@H][C@@H]5OP=O)OCCNC=O)CC[C@@]C)C=N[C@H][C@@H]5CC=O)N))))[C@]C)[N-]/C=C/C)C=N/C=CC=N/C=C%15/C))/[C@@H]CCC=O)N))))C5C)C)))))))/[C@H][C@]5C)CC=O)N))))CCC=O)N)))))))))/[C@H][C@]5C)CC=O)N))))CCC=O)N)))))))))))))))))C)))[O-]))))O))ncncc5ccC)cc6)C.[C-]#N.[Co+3]

Functional groups:
C/C1=C2CCC(=N2)/C=C2/CCC(=N2)/C(C)=C(/C)[N-]CCN=C1C, CC(N)=O, CNC(C)=O, CO, COC, COP(=O)([O-])OC, [C-]#N, [Co+3], cn(c)C, cnc
Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCC1CC2N=C1C=C1CCC(=N1)C=C1CCC(=N1)C=C1CCC2[N-]1)NCCO[PH](=O)OC1COC(n2cnc3ccccc32)C1

Scaffold Graph/Node level:
OC(CCC1CC2NC1CC1CCC(CC3CCC(CC4CCC2N4)N3)N1)NCCOP(O)OC1COC(N2CNC3CCCCC32)C1

Scaffold Graph level:
CC(CCCCC(C)CC1CCC(C2CCC3CCCCC32)C1)CCC1CC2CC1CC1CCC(CC3CCC(C3)CC3CCC2C3)C1
Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrapyrroles and derivatives

ClassyFire Subclass: Corrinoids

NP-Likeness score: 0.435

Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT