Coenzyme B12

CAS Registry Number®

13870-90-1
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CAS Name

Coenzyme B12

Molecular Formula

C72H100CoN18O17P

Cite this Page

Coenzyme B12.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=13870-90-1 (retrieved 2024-04-19) (CAS RN: 13870-90-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C62H90N13O14P.C10H12N5O3.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;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/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);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52?,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1

InChIKey

InChIKey=OAJLVMGLJZXSGX-RQKYJTTQSA-L

SMILES

[CH2-]([Co+3]1234[N]=5[C@@]6(C)[C@@]7([N-]1C([C@@](C)([C@H]7CC(N)=O)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]8C(O)([C@@H](N9C=[N]2C=%10C9=CC(C)=C(C)C%10)O[C@@H]8CO)[H])=C(C)C%11=[N]3C(=CC%12=[N]4C(=C(C)C5[C@@H](CCC(N)=O)[C@@]6(CC(N)=O)C)[C@](CC(N)=O)(C)[C@@H]%12CCC(N)=O)C(C)(C)[C@@H]%11CCC(N)=O)[H])[C@H]%13O[C@H]([C@H](O)[C@@H]%13O)N%14C=%15C(N=C%14)=C(N)N=CN%15

Canonical SMILES

O=C(N)CCC1C=2C=C3[N]4=C(C(=C5[N-]6C7C(CC(=O)N)C5(C)CCC(=O)NCC(OP(=O)([O-])OC8C(O)C(OC8CO)N9C=[N](C=%10C=C(C(=CC%109)C)C)[Co+3]4%116([N]2C(=C(C%12=[N]%11C7(C)C(C)(CC(=O)N)C%12CCC(=O)N)C)C1(C)CC(=O)N)[CH2-]C%13OC(N%14C=NC=%15C(=NC=NC%15%14)N)C(O)C%13O)C)C)C(CCC(=O)N)C3(C)C

Other Names for this Substance

  • Cobinamide, Co-(5′-deoxyadenosin-5′-yl)-, f-(dihydrogen phosphate), inner salt, 3′-ester with (5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole-κN3)
  • Cobinamide, Co-(5′-deoxyadenosine-5′) deriv., hydroxide, dihydrogen phosphate (ester), inner salt, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosylbenzimidazole
  • Cobinamide, Co-(5′-deoxyadenosine-5′) deriv., hydroxide, dihydrogen phosphate (ester), inner salt, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole
  • Cobalamin, Co-(5′-deoxy-5′-adenosyl)-
  • Cobalamin coenzyme

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Deleted or Replaced CAS Registry Numbers

14038-92-7, 14729-85-2, 14752-55-7, 15671-19-9, 17000-53-2, 56713-24-7, 59158-58-6, 94188-06-4, 210780-01-1

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