NP-MRD: Showing NP-Card for 25-Hydroxyvitamin D2 25-(beta-glucuronide) (NP0090913)

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Record Information

Version

2.0

Created at

2022-05-11 18:25:50 UTC

Updated at

2022-05-11 18:25:50 UTC

NP-MRD ID

NP0090913

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25-Hydroxyvitamin D2 25-(beta-glucuronide)

Description

25-Hydroxyvitamin D2 25-(beta-glucuronide) belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. 25-Hydroxyvitamin D2 25-(beta-glucuronide) is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02251203202D          

 52 55  0  0  1  0            999 V2000
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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  3 45  1  0
  3 46  1  0
  1 43  1  0
  1 44  1  0
M  END


  Mrv0541 02251203202D          

 52 55  0  0  1  0            999 V2000
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    2.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362    3.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    3.1810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1981    3.9656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0051    4.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    4.5787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9010    5.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    4.4072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2871    5.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4952    2.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3022    2.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2403    1.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5549    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4990   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    1.3668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    1.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    1.0907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898    3.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082    4.7652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489    5.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348    4.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    0.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -5.6980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 13 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23  2  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
  2 43  1  6  0  0  0
  3 44  1  4  0  0  0
  5 45  1  1  0  0  0
 13 46  1  1  0  0  0
 14 47  1  6  0  0  0
 16 48  1  1  0  0  0
 18 49  1  6  0  0  0
 23 50  1  1  0  0  0
 26 51  1  1  0  0  0
 37 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0090913

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C[C@@](C)([H])C(C)(C)OC1O[C@]([H])(C(O)=O)[C@](O)([H])[C@@](O)([H])[C@]1(O)[H])[C@](C)([H])[C@@]1([H])CC[C@@]2([H])C(CCC[C@]12C)=C\C=C1\C[C@](O)([H])CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O8/c1-19-10-14-24(35)18-23(19)13-12-22-8-7-17-34(6)25(15-16-26(22)34)20(2)9-11-21(3)33(4,5)42-32-29(38)27(36)28(37)30(41-32)31(39)40/h9,11-13,20-21,24-30,32,35-38H,1,7-8,10,14-18H2,2-6H3,(H,39,40)/b11-9?,22-12?,23-13-/t20-,21+,24+,25-,26+,27+,28+,29-,30+,32?,34-/m1/s1

> <INCHI_KEY>
MWEHQOJAQKGFMP-KQQUXKKQSA-N

> <FORMULA>
C34H52O8

> <MOLECULAR_WEIGHT>
588.7719

> <EXACT_MASS>
588.36621864

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
67.08654591383653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,6R)-6-[(1R,3aS,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.206836131666668

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227190278102567

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7092505656730683

> <JCHEM_PKA_STRONGEST_BASIC>
-1.31779468866358

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
162.92949999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,6R)-6-[(1R,3aS,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.726   3.193   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.263   2.368   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.708   4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.173   4.501   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.244   5.453   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.184   6.442   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.691   6.762   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.721   5.618   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.227   5.938   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.703   7.402   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -11.210   7.723   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.673   8.547   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.149  10.011   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.166   8.227   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.136   9.371   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -10.258   4.793   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -11.764   5.114   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -9.782   3.329   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.036   0.999   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.531  -9.773   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      -1.763   2.551   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.498   3.373   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.794   2.036   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0     -10.808   6.209   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0     -10.469   8.895   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.931  10.295   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.905   9.228   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.856   0.077   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.661  -3.444   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.564 -10.636   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   23   43                                             
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   45                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20   46                                             
CONECT   14   13   15   16   47                                             
CONECT   15   14                                                            
CONECT   16   14   17   18   48                                             
CONECT   17   16                                                            
CONECT   18   16   11   19   49                                             
CONECT   19   18                                                            
CONECT   20   13   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    2   24   27   50                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32   51                                             
CONECT   27   26   23   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39   52                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   35   42                                                  
CONECT   42   41                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    5                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   16                                                            
CONECT   49   18                                                            
CONECT   50   23                                                            
CONECT   51   26                                                            
CONECT   52   37                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

View in JSmol

Synonyms

Value	Source
25-Hydroxyvitamin D2 25-(b-glucuronide)	Generator
25-Hydroxyvitamin D2 25-(β-glucuronide)	Generator

Chemical Formula

C₃₄H₅₂O₈

Average Mass

588.7719 Da

Monoisotopic Mass

588.36622 Da

IUPAC Name

(2S,3S,4S,5R)-6-{[(3S,6R)-6-[(1R,3aS,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-6-{[(3S,6R)-6-[(1R,3aS,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]C(=C[C@@](C)([H])C(C)(C)OC1O[C@]([H])(C(O)=O)[C@](O)([H])[C@@](O)([H])[C@]1(O)[H])[C@](C)([H])[C@@]1([H])CC[C@@]2([H])C(CCC[C@]12C)=C\C=C1\C[C@](O)([H])CCC1=C

InChI Identifier

InChI=1S/C34H52O8/c1-19-10-14-24(35)18-23(19)13-12-22-8-7-17-34(6)25(15-16-26(22)34)20(2)9-11-21(3)33(4,5)42-32-29(38)27(36)28(37)30(41-32)31(39)40/h9,11-13,20-21,24-30,32,35-38H,1,7-8,10,14-18H2,2-6H3,(H,39,40)/b11-9?,22-12?,23-13-/t20-,21+,24+,25-,26+,27+,28+,29-,30+,32?,34-/m1/s1

InChI Key

MWEHQOJAQKGFMP-KQQUXKKQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Fatty acyl
Pyran
Oxane
Monosaccharide
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.55	ALOGPS
logP	4.21	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	162.93 m³·mol⁻¹	ChemAxon
Polarizability	67.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

FDB027512

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 25-Hydroxyvitamin D2 25-(beta-glucuronide) (NP0090913)

MOL for NP0090913 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

3D MOL for NP0090913 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

3D SDF for NP0090913 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

3D-SDF for NP0090913 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

PDB for NP0090913 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

3D PDB for NP0090913 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

SMILES for NP0090913 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

INCHI for NP0090913 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

Structure for NP0090913 (25-Hydroxyvitamin D2 25-(beta-glucuronide))

3D Structure for NP0090913 (25-Hydroxyvitamin D2 25-(beta-glucuronide))