NP-MRD: Showing NP-Card for Vitamin D2 3-glucuronide (NP0090898)

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Record Information

Version

2.0

Created at

2022-05-11 18:25:27 UTC

Updated at

2022-05-11 18:25:27 UTC

NP-MRD ID

NP0090898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vitamin D2 3-glucuronide

Description

Vitamin D2 3-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. Vitamin D2 3-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02251207562D          

 50 53  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv0541 02251207562D          

 50 53  0  0  1  0            999 V2000
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   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  1  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
   -1.4604    1.7103    0.0000 C   0  0  0  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
   -0.3984    0.7541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   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  0  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  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
    3.4990   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -6.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2135   -6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -7.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4990   -7.7104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4990   -8.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -7.2979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701   -7.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -6.4729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -7.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -8.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    1.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    0.9468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027    1.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165    0.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255   -5.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791   -8.1619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -8.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308   -7.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -7.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  6  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
 10 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  1  0  0  0
 32 39  1  6  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
  4 42  1  1  0  0  0
  6 43  1  4  0  0  0
  8 44  1  6  0  0  0
 10 45  1  1  0  0  0
 30 46  1  1  0  0  0
 32 47  1  1  0  0  0
 33 48  1  6  0  0  0
 35 49  1  1  0  0  0
 37 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0090898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C[C@@]([H])(C)[C@@]1([H])CCC2C(CCC[C@]12C)=CC=C1CC(CCC1=C)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O7/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-34(26,27)6)12-13-24-18-25(14-11-21(24)4)40-33-30(37)28(35)29(36)31(41-33)32(38)39/h9-10,12-13,19-20,22,25-31,33,35-37H,4,7-8,11,14-18H2,1-3,5-6H3,(H,38,39)/t20-,22+,25?,26+,27?,28-,29-,30+,31-,33+,34+/m0/s1

> <INCHI_KEY>
NLCXHIGBBJLZMX-JQIRWPFHSA-N

> <FORMULA>
C34H52O7

> <MOLECULAR_WEIGHT>
572.7725

> <EXACT_MASS>
572.371304018

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
65.63235537637587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
5.599997086666667

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227603074199775

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5609817595651214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499372057048

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
161.17040000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[(3-{2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl)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      -6.215   5.297   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.708   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.678   6.122   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.263   2.368   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.726   3.193   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.036   0.999   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.531  -9.773   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.531 -11.313   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.865 -12.083   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.865 -13.623   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.531 -14.393   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.531 -15.933   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.198 -13.623   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.864 -14.393   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.198 -12.083   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.864 -11.313   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.199 -14.393   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.199 -15.933   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.532 -13.623   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0      -5.859   3.657   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.913   1.767   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.565   3.103   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.897   0.681   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.074 -10.555   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.988 -15.236   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.602 -15.936   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.231 -13.629   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.333 -13.312   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   42                                             
CONECT    5    4                                                            
CONECT    6    4    7   43                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   44                                             
CONECT    9    8                                                            
CONECT   10    8   11   14   45                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   10   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31   37   46                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   39   47                                             
CONECT   33   32   34   35   48                                             
CONECT   34   33                                                            
CONECT   35   33   36   37   49                                             
CONECT   36   35                                                            
CONECT   37   35   30   38   50                                             
CONECT   38   37                                                            
CONECT   39   32   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    4                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45   10                                                            
CONECT   46   30                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   35                                                            
CONECT   50   37                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₂O₇

Average Mass

572.7725 Da

Monoisotopic Mass

572.37130 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]C(=C[C@@]([H])(C)[C@@]1([H])CCC2C(CCC[C@]12C)=CC=C1CC(CCC1=C)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(C)C(C)C

InChI Identifier

InChI=1S/C34H52O7/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-34(26,27)6)12-13-24-18-25(14-11-21(24)4)40-33-30(37)28(35)29(36)31(41-33)32(38)39/h9-10,12-13,19-20,22,25-31,33,35-37H,4,7-8,11,14-18H2,1-3,5-6H3,(H,38,39)/t20-,22+,25?,26+,27?,28-,29-,30+,31-,33+,34+/m0/s1

InChI Key

NLCXHIGBBJLZMX-JQIRWPFHSA-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
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Monosaccharide
Hydroxy acid
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	5.4	ALOGPS
logP	5.6	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	161.17 m³·mol⁻¹	ChemAxon
Polarizability	65.63 Å³	ChemAxon
Number of Rings	4	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

FDB027496

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

194040

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Vitamin D2 3-glucuronide (NP0090898)

MOL for NP0090898 (Vitamin D2 3-glucuronide)

3D MOL for NP0090898 (Vitamin D2 3-glucuronide)

3D SDF for NP0090898 (Vitamin D2 3-glucuronide)

3D-SDF for NP0090898 (Vitamin D2 3-glucuronide)

PDB for NP0090898 (Vitamin D2 3-glucuronide)

3D PDB for NP0090898 (Vitamin D2 3-glucuronide)

SMILES for NP0090898 (Vitamin D2 3-glucuronide)

INCHI for NP0090898 (Vitamin D2 3-glucuronide)

Structure for NP0090898 (Vitamin D2 3-glucuronide)

3D Structure for NP0090898 (Vitamin D2 3-glucuronide)