Compound Summary
Compound Information
vitamin B12
Compound Name: | vitamin B12 |
Compound CID: | 5311498 |
Synonyms: | vitamin B12 cyanocobalamin 68-19-9 Cyanocobalamine Vitamin B12 (charged) More... |
Iupac 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,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 |
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-WZHZPDAFSA-L |
Canonical Smiles: | CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(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] |
Isomeric Smiles: | CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](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] |
Molecular Weight: | 1355.4 |
Molecular Formula: | C63H88CoN14O14P |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
vitamin B12
Molecular Weight: | 1355.4 |
Molecular Formula: | C63H88CoN14O14P |
Hydrogen Bond Donor Count: | 9 |
Hydrogen Bond Acceptor Count: | 21 |
Rotatable Bond Count: | 26 |
Heavy Atom Count: | 93 |
Complexity: | 3220 |
Synonyms
vitamin B12
| vitamin B12 | vitamin B12 |
|---|---|
vitamin B12 |
cyanocobalamin |
68-19-9 |
Cyanocobalamine |
Vitamin B12 (charged) |
Cyanocob(III)alamin |
Vitamin B12 complex |
DSSTox_CID_24346 |
DSSTox_RID_80159 |
DSSTox_GSID_44346 |
Cobalamin (1+) |
MFCD00151092 |
C63H88CoN14O14P |
CAS-68-19-9 |
NCGC00016302-01 |
Prestwick_564 |
Vitamin B12 NOS |
DTXSID7044346 |
HMS1569G08 |
HMS2096G08 |
HMS3713G08 |
Tox21_110358 |
Tox21_113664 |
AKOS015894306 |
AKOS037515760 |
CCG-220433 |
DB00115 |
NCGC00249888-01 |
H486 |
V0344 |
13408-78-1 |
Q55167869 |
Cobinamide,dihydrogenphosphate(ester),inner salt,3-ester with(5,6-Dimethyl-1-a-d-ribofuranosyl-1H-benzimidazole-kn3),ion(1+)(9ci)" |
Experimental Data
vitamin B12
| Species | Dosage | Unit | CG Lifespan(AVG/MED days) | TG Lifespan(AVG/MED days) | Lifespan Change(AVG/MED%) | CG Lifespan(MAX days) | TG Lifespan(MAX days) | Lifespan Change(MAX%) | Significant | Strain | Gender | PubMed | Active Label |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Apis mellifera | 0.2 | ug/mL | 0 | NS | 34580381 | Inactive | |||||||
| Apis mellifera | 2 | ug/mL | 0 | S | 34580381 | Active | |||||||
| Apis mellifera | 0.02 | ug/mL | 0 | NS | 34580381 | Inactive |
Experimental Data Visualization
vitamin B12
Statistics Data
vitamin B12
| Species | Lifespan Change(AVG/MED%) | Lifespan Change(MAX%) | Count Reference | Count Data point |
|---|---|---|---|---|
| Apis mellifera | 0 | 1 | 3 |
Statistics Data Visualization
vitamin B12
