NP-MRD: Showing NP-Card for Hydroxycobalamin (NP0333831)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-09 20:44:26 UTC

Updated at

2024-09-09 20:44:26 UTC

NP-MRD ID

NP0333831

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hydroxycobalamin

Description

Vitamin (haematopoietic) A B 12 vitamin. It has been used therapeutically in the treatment and prevention of vitamin B 12 deficiency. -- Pubchem; Hydroxocobalamin (OHCbl) is a natural analog of vitamin B-12, a basic member of the cobalamin family of compounds. It has an intense red color. Vitamin B12 is a term that refers to a group of compounds called cobalamins that are available in the human body in a variety of mostly interconvertible forms. Together with folic acid, cobalamins are essential cofactors required for DNA synthesis in cells where chromosomal replication and division are occurring?Most notably the bone marrow and myeloid cells. As a cofactor, cobalamins are essential for two cellular reactions: (1) The mitochondrial methylmalonylcoenzyme A mutase conversion of methylmalonic acid (MMA) to succinate, which links lipid and carbohydrate metabolism, and (2) activation of methionine synthase, which is the rate limiting step in the synthesis of methionine from homocysteine and tetrahydrofolate (Katzung, 1989).; Hydroxocobalamin is a synthetic, injectable form of Vitamin B12. Hydroxocobalamin is actually a precursor of two cofactors or vitamins (Vitamin B12 and Methylcobalamin) which are involved in various biological systems in man. Vitamin B12 is required for the conversion of methylmalonate to succinate. Deficiency of this enzyme could therefore interfere with the production of lipoprotein in myelin sheath tissue and so give rise to neurological lesions. The second cofactor, Methylcobalamin, is necessary for the conversion of homocysteine to methionine which is essential for the metabolism of folic acid. Deficiency of tetrahydrafolate leads to reduced synthesis of thymidylate resulting in reduced synthesis of DNA which is essential for cell maturation. Vitamin B12 is also concerned in the maintenance of sulphydryl groups in reduced form, deficiency leading to decreased amounts of reduced SH content of erythrocytes and liver cells. Overall, vitamin B12 acts as a coenzyme for various metabolic functions, including fat and carbohydrate metabolism and protein synthesis. It is necessary for growth, cell replication, hematopoiesis, and nucleoprotein as well as myelin synthesis. This is largely due to its effects on metabolism of methionine folic acid, and malonic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05242323162D          

 92 97  0  0  0  0            999 V2000
   -1.9383    6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393   -3.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   10.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    7.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -6.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585   -1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -3.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034    8.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -6.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -2.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -4.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    7.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -4.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -6.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    3.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533    7.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    8.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    7.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    3.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061   -5.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -3.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -4.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    8.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    7.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -3.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065   -6.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587   -4.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -6.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311    1.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    6.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -1.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -4.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920    7.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -5.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -2.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201   -7.7068    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.4575   -0.8091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153   -5.4474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    1.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -7.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862   -1.4094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    2.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -4.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -2.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -1.6857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -2.8889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    9.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594    8.1602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    7.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -6.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386   -1.9341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9432   -4.1638    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5246    1.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -6.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -0.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    2.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    6.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346    5.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    4.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    7.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    4.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    5.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    5.1254    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -8.4356    0.0000 Co  0  1  0  0  0  0  0  0  0  0  0  0
    7.6957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 58  1  0  0  0  0
  6 58  1  0  0  0  0
  7 59  1  0  0  0  0
  8 60  1  0  0  0  0
  9 61  1  0  0  0  0
 10 62  1  0  0  0  0
 11 74  2  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 39  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 59  1  0  0  0  0
 22 30  2  0  0  0  0
 22 40  1  0  0  0  0
 23 37  1  0  0  0  0
 23 46  1  0  0  0  0
 24 38  2  0  0  0  0
 24 42  1  0  0  0  0
 25 47  1  0  0  0  0
 25 60  1  0  0  0  0
 26 48  1  0  0  0  0
 26 61  1  0  0  0  0
 27 31  1  0  0  0  0
 27 69  1  0  0  0  0
 28 41  1  0  0  0  0
 28 76  1  0  0  0  0
 29 74  2  0  0  0  0
 29 75  1  0  0  0  0
 31 88  1  0  0  0  0
 32 50  2  0  0  0  0
 32 54  1  0  0  0  0
 33 51  2  0  0  0  0
 33 55  1  0  0  0  0
 34 38  1  0  0  0  0
 34 60  1  0  0  0  0
 35 50  1  0  0  0  0
 35 58  1  0  0  0  0
 36 51  1  0  0  0  0
 36 61  1  0  0  0  0
 37 56  1  0  0  0  0
 37 59  1  0  0  0  0
 38 70  1  0  0  0  0
 39 40  2  0  0  0  0
 39 74  1  0  0  0  0
 40 75  1  0  0  0  0
 41 53  1  0  0  0  0
 41 87  1  0  0  0  0
 42 58  1  0  0  0  0
 42 71  2  0  0  0  0
 43 63  1  0  0  0  0
 43 77  2  0  0  0  0
 44 64  2  0  0  0  0
 44 78  1  0  0  0  0
 45 65  2  0  0  0  0
 45 79  1  0  0  0  0
 46 66  2  0  0  0  0
 46 80  1  0  0  0  0
 47 67  2  0  0  0  0
 47 81  1  0  0  0  0
 48 68  2  0  0  0  0
 48 82  1  0  0  0  0
 49 69  2  0  0  0  0
 49 83  1  0  0  0  0
 50 71  1  0  0  0  0
 51 73  1  0  0  0  0
 52 53  1  0  0  0  0
 52 57  1  0  0  0  0
 52 84  1  0  0  0  0
 53 89  1  0  0  0  0
 54 59  1  0  0  0  0
 54 72  2  0  0  0  0
 55 60  1  0  0  0  0
 55 70  2  0  0  0  0
 56 62  1  0  0  0  0
 56 72  1  0  0  0  0
 57 75  1  0  0  0  0
 57 87  1  0  0  0  0
 61 62  1  0  0  0  0
 62 73  1  0  0  0  0
 85 90  1  0  0  0  0
 86 90  2  0  0  0  0
 88 90  1  0  0  0  0
 89 90  1  0  0  0  0
M  CHG  4  63  -1  78  -1  79  -1  91   3
M  END


  Mrv2104 05242323162D          

 92 97  0  0  0  0            999 V2000
   -1.9383    6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393   -3.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   10.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    7.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -6.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585   -1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -3.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034    8.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -6.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -2.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -4.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    7.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -4.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -6.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    3.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533    7.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    8.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    7.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    3.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061   -5.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -3.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -4.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    8.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    7.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -3.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065   -6.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587   -4.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -6.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311    1.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    6.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -1.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -4.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920    7.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -5.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -2.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201   -7.7068    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.4575   -0.8091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153   -5.4474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    1.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -7.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862   -1.4094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    2.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -4.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -2.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -1.6857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -2.8889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    9.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594    8.1602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    7.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -6.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386   -1.9341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9432   -4.1638    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5246    1.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -6.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -0.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    2.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    6.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346    5.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    4.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    7.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    4.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    5.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    5.1254    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -8.4356    0.0000 Co  0  1  0  0  0  0  0  0  0  0  0  0
    7.6957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 58  1  0  0  0  0
  6 58  1  0  0  0  0
  7 59  1  0  0  0  0
  8 60  1  0  0  0  0
  9 61  1  0  0  0  0
 10 62  1  0  0  0  0
 11 74  2  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 39  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 59  1  0  0  0  0
 22 30  2  0  0  0  0
 22 40  1  0  0  0  0
 23 37  1  0  0  0  0
 23 46  1  0  0  0  0
 24 38  2  0  0  0  0
 24 42  1  0  0  0  0
 25 47  1  0  0  0  0
 25 60  1  0  0  0  0
 26 48  1  0  0  0  0
 26 61  1  0  0  0  0
 27 31  1  0  0  0  0
 27 69  1  0  0  0  0
 28 41  1  0  0  0  0
 28 76  1  0  0  0  0
 29 74  2  0  0  0  0
 29 75  1  0  0  0  0
 31 88  1  0  0  0  0
 32 50  2  0  0  0  0
 32 54  1  0  0  0  0
 33 51  2  0  0  0  0
 33 55  1  0  0  0  0
 34 38  1  0  0  0  0
 34 60  1  0  0  0  0
 35 50  1  0  0  0  0
 35 58  1  0  0  0  0
 36 51  1  0  0  0  0
 36 61  1  0  0  0  0
 37 56  1  0  0  0  0
 37 59  1  0  0  0  0
 38 70  1  0  0  0  0
 39 40  2  0  0  0  0
 39 74  1  0  0  0  0
 40 75  1  0  0  0  0
 41 53  1  0  0  0  0
 41 87  1  0  0  0  0
 42 58  1  0  0  0  0
 42 71  2  0  0  0  0
 43 63  1  0  0  0  0
 43 77  2  0  0  0  0
 44 64  2  0  0  0  0
 44 78  1  0  0  0  0
 45 65  2  0  0  0  0
 45 79  1  0  0  0  0
 46 66  2  0  0  0  0
 46 80  1  0  0  0  0
 47 67  2  0  0  0  0
 47 81  1  0  0  0  0
 48 68  2  0  0  0  0
 48 82  1  0  0  0  0
 49 69  2  0  0  0  0
 49 83  1  0  0  0  0
 50 71  1  0  0  0  0
 51 73  1  0  0  0  0
 52 53  1  0  0  0  0
 52 57  1  0  0  0  0
 52 84  1  0  0  0  0
 53 89  1  0  0  0  0
 54 59  1  0  0  0  0
 54 72  2  0  0  0  0
 55 60  1  0  0  0  0
 55 70  2  0  0  0  0
 56 62  1  0  0  0  0
 56 72  1  0  0  0  0
 57 75  1  0  0  0  0
 57 87  1  0  0  0  0
 61 62  1  0  0  0  0
 62 73  1  0  0  0  0
 85 90  1  0  0  0  0
 86 90  2  0  0  0  0
 88 90  1  0  0  0  0
 89 90  1  0  0  0  0
M  CHG  4  63  -1  78  -1  79  -1  91   3
M  END
> <DATABASE_ID>
NP0333831

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O.[Co+3].CC(C\N=C(/O)CCC1(C)C(CC(O)=N)C2N=C1\C(C)=C1/N=C(/C=C3\N=C(\C(\C)=C4/NC2(C)C(C)(CC(O)=N)C4CCC([O-])=N)C(C)(CC(O)=N)C3CCC([NH-])=O)C(C)(C)C1CCC([O-])=N)OP(O)(=O)OC1C(O)C(OC1CO)N1C=[N](=C)C2=C1C=C(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1/C62H90N13O14P.Co.H2O/c1-30-12-16-39-40(22-30)75(29-74(39)11)57-52(84)53(41(28-76)87-57)89-90(85,86)88-31(2)27-69-49(83)20-21-59(7)37(23-46(66)80)56-62(10)61(9,26-48(68)82)36(15-19-45(65)79)51(73-62)33(4)55-60(8,25-47(67)81)34(13-17-43(63)77)38(70-55)24-42-58(5,6)35(14-18-44(64)78)50(71-42)32(3)54(59)72-56;;/h12,16,22,24,29,31,34-37,41,52-53,56-57,76,84H,11,13-15,17-21,23,25-28H2,1-10H3,(H15,63,64,65,66,67,68,69,70,71,72,73,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-3

> <INCHI_KEY>
OHTROZZULXOIDW-UHFFFAOYNA-K

> <FORMULA>
C62H89CoN13O15P

> <MOLECULAR_WEIGHT>
1346.377

> <EXACT_MASS>
1345.567065

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
181

> <JCHEM_AVERAGE_POLARIZABILITY>
132.59712794363367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cobalt(3+) 3-[(6Z,11Z,16Z)-13-(3-azanidyl-3-oxopropyl)-18-(2-carboximidatoethyl)-4-{2-[(Z)-(2-{[hydroxy({[4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-1-methylidene-1lambda5,3-benzodiazol-3-yl)oxolan-3-yl]oxy})phosphoryl]oxy}propyl)-C-hydroxycarbonimidoyl]ethyl}-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanimidate hydrate

> <JCHEM_LOGP>
3.352772750922399

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
4.973881537496012

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8110901384873412

> <JCHEM_PKA_STRONGEST_BASIC>
8.870526844540974

> <JCHEM_POLAR_SURFACE_AREA>
463.83000000000015

> <JCHEM_REFRACTIVITY>
417.8928999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
cobalt(3+) 3-[(6Z,11Z,16Z)-13-(3-azanidyl-3-oxopropyl)-18-(2-carboximidatoethyl)-4-{2-[(Z)-(2-{[hydroxy([4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-1-methylidene-1lambda5,3-benzodiazol-3-yl)oxolan-3-yl]oxy)phosphoryl]oxy}propyl)-C-hydroxycarbonimidoyl]ethyl}-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanimidate hydrate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.618  12.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.378   6.580   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.147  -1.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.175  -8.888   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.264  -5.682   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.113  -7.392   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.147  -0.164   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.490 -10.581   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.867  -2.686   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.068  -2.682   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.840  18.838   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.714  14.747   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.389 -11.776   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.896  -3.409   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.461  -6.419   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.993  16.108   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.928 -11.720   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.324  -3.985   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.566  -7.955   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.432   1.873   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.674   0.802   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.358  13.498   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.896   0.198   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.452  -8.225   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.910 -11.904   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.348  -4.120   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.790   5.931   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.886  13.208   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.963  16.769   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.897  13.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.897   7.003   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.253  -2.724   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.040  -7.847   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.571 -10.471   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.683  -4.359   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.077  -5.742   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.825  -0.908   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.147  -9.042   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.454  16.163   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.636  14.858   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.350  13.313   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.292  -6.426   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.746 -13.025   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.537  -3.035   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.950  -8.632   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.473   1.679   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.215 -12.722   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.025  -2.736   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.058   3.367   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.203  -3.936   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.717  -6.464   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.933  12.708   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.361  12.132   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.377  -2.075   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.339  -8.871   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.090  -2.425   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.038  14.244   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.739  -5.898   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.300  -0.692   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.965 -10.365   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -4.812  -4.225   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.287  -4.009   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0       3.024 -14.386   0.000  0.00  0.00           N-1
HETATM   64  N   UNK     0       8.321  -1.510   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      -8.055 -10.168   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      -3.544   2.786   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      -2.159 -14.261   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0      -8.561  -2.631   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0       1.165   4.438   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0      -0.034  -8.054   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0       2.343  -5.214   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0      -0.730  -3.147   0.000  0.00  0.00           N+0
HETATM   73  N   UNK     0      -2.610  -5.393   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0      -0.465  17.344   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0       0.857  15.232   0.000  0.00  0.00           N+0
HETATM   76  O   UNK     0       6.746  14.485   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       5.285 -12.970   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       9.965  -3.610   0.000  0.00  0.00           O-1
HETATM   79  O   UNK     0      -9.227  -7.772   0.000  0.00  0.00           O-1
HETATM   80  O   UNK     0      -0.979   2.053   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -3.575 -12.000   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -6.165  -1.459   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -1.423   3.789   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       0.628  11.890   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       1.558  10.674   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       3.700   8.461   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       3.532  14.618   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       1.522   8.496   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       3.736  10.638   0.000  0.00  0.00           O+0
HETATM   90  P   UNK     0       2.629   9.567   0.000  0.00  0.00           P+0
HETATM   91 Co   UNK     0       2.303 -15.747   0.000  0.00  0.00          Co+3
HETATM   92  O   UNK     0      14.365   0.000   0.000  0.00  0.00           O+0
CONECT    1   30                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   58                                                            
CONECT    6   58                                                            
CONECT    7   59                                                            
CONECT    8   60                                                            
CONECT    9   61                                                            
CONECT   10   62                                                            
CONECT   11   74                                                            
CONECT   12   16   30                                                       
CONECT   13   17   34                                                       
CONECT   14   18   35                                                       
CONECT   15   19   36                                                       
CONECT   16   12   39                                                       
CONECT   17   13   43                                                       
CONECT   18   14   44                                                       
CONECT   19   15   45                                                       
CONECT   20   21   49                                                       
CONECT   21   20   59                                                       
CONECT   22   30   40                                                       
CONECT   23   37   46                                                       
CONECT   24   38   42                                                       
CONECT   25   47   60                                                       
CONECT   26   48   61                                                       
CONECT   27   31   69                                                       
CONECT   28   41   76                                                       
CONECT   29   74   75                                                       
CONECT   30    1   12   22                                                  
CONECT   31    2   27   88                                                  
CONECT   32    3   50   54                                                  
CONECT   33    4   51   55                                                  
CONECT   34   13   38   60                                                  
CONECT   35   14   50   58                                                  
CONECT   36   15   51   61                                                  
CONECT   37   23   56   59                                                  
CONECT   38   24   34   70                                                  
CONECT   39   16   40   74                                                  
CONECT   40   22   39   75                                                  
CONECT   41   28   53   87                                                  
CONECT   42   24   58   71                                                  
CONECT   43   17   63   77                                                  
CONECT   44   18   64   78                                                  
CONECT   45   19   65   79                                                  
CONECT   46   23   66   80                                                  
CONECT   47   25   67   81                                                  
CONECT   48   26   68   82                                                  
CONECT   49   20   69   83                                                  
CONECT   50   32   35   71                                                  
CONECT   51   33   36   73                                                  
CONECT   52   53   57   84                                                  
CONECT   53   41   52   89                                                  
CONECT   54   32   59   72                                                  
CONECT   55   33   60   70                                                  
CONECT   56   37   62   72                                                  
CONECT   57   52   75   87                                                  
CONECT   58    5    6   35   42                                             
CONECT   59    7   21   37   54                                             
CONECT   60    8   25   34   55                                             
CONECT   61    9   26   36   62                                             
CONECT   62   10   56   61   73                                             
CONECT   63   43                                                            
CONECT   64   44                                                            
CONECT   65   45                                                            
CONECT   66   46                                                            
CONECT   67   47                                                            
CONECT   68   48                                                            
CONECT   69   27   49                                                       
CONECT   70   38   55                                                       
CONECT   71   42   50                                                       
CONECT   72   54   56                                                       
CONECT   73   51   62                                                       
CONECT   74   11   29   39                                                  
CONECT   75   29   40   57                                                  
CONECT   76   28                                                            
CONECT   77   43                                                            
CONECT   78   44                                                            
CONECT   79   45                                                            
CONECT   80   46                                                            
CONECT   81   47                                                            
CONECT   82   48                                                            
CONECT   83   49                                                            
CONECT   84   52                                                            
CONECT   85   90                                                            
CONECT   86   90                                                            
CONECT   87   41   57                                                       
CONECT   88   31   90                                                       
CONECT   89   53   90                                                       
CONECT   90   85   86   88   89                                             
MASTER        0    0    0    0    0    0    0    0   92    0  194    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₈₉CoN₁₃O₁₅P

Average Mass

1346.3770 Da

Monoisotopic Mass

1345.56706 Da

IUPAC Name

cobalt(3+) 3-[(6Z,11Z,16Z)-13-(3-azanidyl-3-oxopropyl)-18-(2-carboximidatoethyl)-4-{2-[(Z)-(2-{[hydroxy({[4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-1-methylidene-1lambda5,3-benzodiazol-3-yl)oxolan-3-yl]oxy})phosphoryl]oxy}propyl)-C-hydroxycarbonimidoyl]ethyl}-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanimidate hydrate

Traditional Name

cobalt(3+) 3-[(6Z,11Z,16Z)-13-(3-azanidyl-3-oxopropyl)-18-(2-carboximidatoethyl)-4-{2-[(Z)-(2-{[hydroxy([4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-1-methylidene-1lambda5,3-benzodiazol-3-yl)oxolan-3-yl]oxy)phosphoryl]oxy}propyl)-C-hydroxycarbonimidoyl]ethyl}-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanimidate hydrate

CAS Registry Number

Not Available

SMILES

O.[Co+3].CC(C\N=C(/O)CCC1(C)C(CC(O)=N)C2N=C1\C(C)=C1/N=C(/C=C3\N=C(\C(\C)=C4/NC2(C)C(C)(CC(O)=N)C4CCC([O-])=N)C(C)(CC(O)=N)C3CCC([NH-])=O)C(C)(C)C1CCC([O-])=N)OP(O)(=O)OC1C(O)C(OC1CO)N1C=[N](=C)C2=C1C=C(C)C=C2

InChI Identifier

InChI=1/C62H90N13O14P.Co.H2O/c1-30-12-16-39-40(22-30)75(29-74(39)11)57-52(84)53(41(28-76)87-57)89-90(85,86)88-31(2)27-69-49(83)20-21-59(7)37(23-46(66)80)56-62(10)61(9,26-48(68)82)36(15-19-45(65)79)51(73-62)33(4)55-60(8,25-47(67)81)34(13-17-43(63)77)38(70-55)24-42-58(5,6)35(14-18-44(64)78)50(71-42)32(3)54(59)72-56;;/h12,16,22,24,29,31,34-37,41,52-53,56-57,76,84H,11,13-15,17-21,23,25-28H2,1-10H3,(H15,63,64,65,66,67,68,69,70,71,72,73,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-3

InChI Key

OHTROZZULXOIDW-UHFFFAOYNA-K

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as cobalamin derivatives. These are organic compounds containing a corrin ring, a cobalt atom, an a nucleotide moiety. Cobalamin Derivatives are actually derived from vitamin B12.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Corrinoids

Direct Parent

Cobalamin derivatives

Alternative Parents

Substituents

Cobalamin
Metallotetrapyrrole skeleton
Tertiary aromatic amine
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Diaminotoluene
Benzimidazole
Dialkyl phosphate
Benzenoid
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Monosaccharide
Tetrahydrofuran
Pyrroline
Pyrrolidine
Tertiary amine
Secondary alcohol
Ketimine
Amino acid or derivatives
Oxacycle
Azacycle
Organic transition metal salt
Organic 1,3-dipolar compound
Carbene-type 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Enamine
Secondary aliphatic amine
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Carboxylic acid amidine
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic cobalt salt
Organic salt
Organic zwitterion
Primary alcohol
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.35	ChemAxon
pKa (Strongest Acidic)	1.81	ChemAxon
pKa (Strongest Basic)	8.87	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	463.83 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	417.89 m³·mol⁻¹	ChemAxon
Polarizability	132.6 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hydroxocobalamin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bjorke-Monsen AL: Defining Optimal Cobalamin Status for Neonates and Infants. Food Nutr Bull. 2024 Jun;45(1_suppl):S16-S22. doi: 10.1177/03795721241227782. [PubMed:38987877 ]
Akar HT, Yildiz H, Ozturk Z, Karakaya D, Sezer A, Olgac A: Case presentation: a severe case of cobalamin c deficiency presenting with nephrotic syndrome, malignant hypertension and hemolytic anemia. BMC Nephrol. 2024 Jul 8;25(1):217. doi: 10.1186/s12882-024-03656-1. [PubMed:38977946 ]
Martinez Felices JM, Barreto YB, Thangaratnarajah C, Whittaker JJ, Alencar AM, Guskov A, Slotboom DJ: Cobalamin decyanation by the membrane transporter BtuM. Structure. 2024 Aug 8;32(8):1165-1173.e3. doi: 10.1016/j.str.2024.04.014. Epub 2024 May 10. [PubMed:38733996 ]
Al Zoubi MS, Al-Oun MA, Abusahyoun FY, Abualarja MI, Al Smadi A, Al-Trad B, Awadin SA, Al-Batayneh K, Elaarag M, Al-Zoubi RM: Exploring the Impact of Cigarette Smoke Extracts on Vitamin B(12): Insights into the Transformation of Methylcobalamin and Hydroxycobalamin to Cyanocobalamin through In Vitro Evaluation. Biochem Res Int. 2024 Apr 18;2024:8827402. doi: 10.1155/2024/8827402. eCollection 2024. [PubMed:38665151 ]
Liepina L, Smith DEC, Huidekoper H, Zeidler S, Wamelink M, de Wit MC, Wilke M, Ruijter G, Bierau J, Blom HJ: 5,10-methenyltetrahydrofolate synthetase deficiency: An extreme rare defect of folate metabolism in two Dutch siblings. JIMD Rep. 2024 Jan 14;65(2):49-55. doi: 10.1002/jmd2.12409. eCollection 2024 Mar. [PubMed:38444578 ]

Showing NP-Card for Hydroxycobalamin (NP0333831)

MOL for NP0333831 (Hydroxycobalamin)

3D MOL for NP0333831 (Hydroxycobalamin)

3D SDF for NP0333831 (Hydroxycobalamin)

3D-SDF for NP0333831 (Hydroxycobalamin)

PDB for NP0333831 (Hydroxycobalamin)

3D PDB for NP0333831 (Hydroxycobalamin)

SMILES for NP0333831 (Hydroxycobalamin)

INCHI for NP0333831 (Hydroxycobalamin)

Structure for NP0333831 (Hydroxycobalamin)

3D Structure for NP0333831 (Hydroxycobalamin)