Cobalt(3+)
PubChem CID: 10887743
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| Compound Synonyms | Cyanocobalamine, vitamin B12, 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-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate, cyanide, cobalt(3+), [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl phosphate, cyanide, 68-19-9, B12-Mangel, SCHEMBL4499, RMRCNWBMXRMIRW-WYVZQNDMSA-L |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 476.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCC(C)CC1CCC(C2CCC3CCCCC32)C1)CCC1CC2CC1CC1CCC(CC3CCC(C3)CC3CCC2C3)C1 |
| Deep Smiles | 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] |
| Heavy Atom Count | 93.0 |
| Classyfire Class | Tetrapyrroles and derivatives |
| Scaffold Graph Node Level | OC(CCC1CC2NC1CC1CCC(CC3CCC(CC4CCC2N4)N3)N1)NCCOP(O)OC1COC(N2CNC3CCCCC32)C1 |
| Classyfire Subclass | Corrinoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | cobalt(3+), [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl phosphate, cyanide |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C63H88CoN14O14P |
| Scaffold Graph Node Bond Level | O=C(CCC1CC2N=C1C=C1CCC(=N1)C=C1CCC(=N1)C=C1CCC2[N-]1)NCCO[PH](=O)OC1COC(n2cnc3ccccc32)C1 |
| Inchi Key | FDJOLVPMNUYSCM-WYVZQNDMSA-L |
| Rotatable Bond Count | 26.0 |
| Synonyms | cyanocobalamine, vitamin b-12, vitamin b12 |
| 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 |
| Compound 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-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate, cyanide |
| Exact Mass | 1354.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1354.57 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1355.4 |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | False |
| 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 |
| Smiles | CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])OC(C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](/C(=C(/C7=N/C(=C\C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)\C)/[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3] |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Reference:ISBN:9780896038776 - 2. Outgoing r'ship
FOUND_INto/from Brasenia Schreberi (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/4986693 - 4. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/14969549 - 5. Outgoing r'ship
FOUND_INto/from Caryota Urens (Plant) Rel Props:Reference:ISBN:9788172362140 - 6. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/5892224 - 7. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18311067