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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:47:23 UTC

Update Date

2021-09-26 23:17:40 UTC

HMDB ID

HMDB0259848

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vitamin D3 sulfate

Description

Vitamin D3 sulfate 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. Based on a literature review very few articles have been published on Vitamin D3 sulfate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vitamin d3 sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vitamin D3 sulfate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309122100472D          

 32 34  0  0  0  0            999 V2000
   -4.8525   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4251   -0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END

HMDB0259848
     RDKit          3D
Vitamin D3 sulfate
 76 78  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  3
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 32 76  1  0
M  END


  Mrv1652309122100472D          

 32 34  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0259848

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C(CCCC12C)=CC=C1CC(CCC1=C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O4S/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(14-11-20(23)3)31-32(28,29)30/h12-13,19,21,24-26H,3,6-11,14-18H2,1-2,4-5H3,(H,28,29,30)

> <INCHI_KEY>
CAVKNZYPPDUUIT-UHFFFAOYSA-N

> <FORMULA>
C27H44O4S

> <MOLECULAR_WEIGHT>
464.71

> <EXACT_MASS>
464.296031071

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.52184064414238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{2-[7a-methyl-1-(6-methylheptan-2-yl)-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
7.180446522666669

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4908443690121365

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
133.21629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-{2-[7a-methyl-1-(6-methylheptan-2-yl)-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259848
     RDKit          3D
Vitamin D3 sulfate
 76 78  0  0  0  0  0  0  0  0999 V2000
    5.9479   -1.2003   -2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654   -0.8008   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881   -0.7436   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5546    0.7118   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669    1.2592    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9584    1.2947    2.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668    2.8939    2.5512 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.4678    3.3836    2.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5089    2.9965    3.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720    3.8809    1.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    0.6016    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.3695   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -0.8578   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -0.4781    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   -0.9328   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -1.9073   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -1.1873   -2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    0.1437   -1.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    0.0864   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    1.4896    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.4734    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -1.5809    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -1.5073    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.8878   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434   -0.6248   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -1.8906   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716    0.5911   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861    0.9149   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6461    0.2375   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3196    0.0953    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225   -0.6486    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7512    1.4509    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -1.2268   -2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405   -1.5092   -2.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885   -1.3997    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1927   -0.9927   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5507    0.8387    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5745    1.2798   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    2.3320    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733    4.3652    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    0.0212    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    1.3571    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -1.5630   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    0.2354    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -2.3491   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922   -2.7740   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -0.9675   -3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469   -1.8301   -2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    0.5064   -2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466    0.8349   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    2.2226   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330    1.6472    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.8459    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    0.3279    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -1.4053    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -2.5706    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845   -0.9450    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -2.5459    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -1.7771   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089   -0.6489   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -2.0167    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -2.7613   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -2.0424   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025    0.7171    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325    1.5280   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509    2.0482   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2199    1.0686   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7700   -0.7390   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081    0.8753   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3280   -0.4386    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6489   -1.7423    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1889   -0.6042    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6066   -0.3875    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4147    1.9822    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8934    2.0552    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3267    1.2073    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 12  2  1  0
 21 15  1  0
 24 19  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.058  -3.129   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.724  -2.359   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.724  -0.819   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.391  -3.129   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.057  -2.359   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.723  -3.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.390  -2.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.390  -0.819   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.056  -3.129   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.895  -4.660   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.611  -4.981   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.381  -3.647   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.351  -2.502   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.827  -1.038   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.333  -0.718   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.364  -1.862   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.888  -3.327   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.918  -4.471   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.424  -4.151   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.455  -5.295   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.961  -4.975   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.992  -6.120   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.516  -7.584   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.010  -7.904   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.979  -6.760   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.473  -7.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.498  -5.799   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0      10.974  -4.335   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0      11.450  -2.870   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.439  -4.811   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.509  -3.859   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.794  -1.472   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    9   14   32                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   13                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0259849
HETATM    1  C1  UNL     1       6.129  -2.187   0.731  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.978  -1.233  -0.149  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.138  -0.613  -0.871  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.018   0.868  -1.006  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.780   1.426  -0.362  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.733   2.782  -0.611  1.00  0.00           O  
HETATM    7  S1  UNL     1       5.811   3.713   0.763  1.00  0.00           S  
HETATM    8  O2  UNL     1       4.710   4.749   0.812  1.00  0.00           O  
HETATM    9  O3  UNL     1       7.112   4.498   0.707  1.00  0.00           O  
HETATM   10  O4  UNL     1       5.858   2.794   2.167  1.00  0.00           O  
HETATM   11  C6  UNL     1       4.556   0.706  -0.890  1.00  0.00           C  
HETATM   12  C7  UNL     1       4.652  -0.717  -0.481  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.581  -1.507  -0.410  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.255  -1.056  -0.724  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.198  -1.804  -0.664  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.157  -3.249  -0.266  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.349  -3.287   1.003  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.302  -1.964   1.337  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.114  -1.400   0.225  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.197  -2.351  -0.130  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.175  -1.300  -0.994  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.217   0.114  -1.474  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.695   0.457  -1.037  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.533   0.021   0.386  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.515   0.435   1.352  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.070   0.082   2.778  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.967   0.285   1.177  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.620   1.012   0.042  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.129   0.751   0.024  1.00  0.00           C  
HETATM   30  C25 UNL     1      -6.799   1.468  -1.102  1.00  0.00           C  
HETATM   31  C26 UNL     1      -8.278   1.149  -1.035  1.00  0.00           C  
HETATM   32  C27 UNL     1      -6.556   2.961  -1.073  1.00  0.00           C  
HETATM   33  H1  UNL     1       5.300  -2.632   1.248  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.118  -2.545   0.949  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.100  -0.911  -0.387  1.00  0.00           H  
HETATM   36  H4  UNL     1       7.156  -1.106  -1.873  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.964   1.130  -2.093  1.00  0.00           H  
HETATM   38  H6  UNL     1       7.916   1.337  -0.550  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.860   1.280   0.736  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.798   2.512   2.379  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.513   0.752  -1.978  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.665   1.134  -0.384  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.734  -2.527  -0.098  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.146  -0.029  -1.032  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.172  -3.626  -0.182  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.636  -3.761  -1.109  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.380  -4.131   0.995  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.054  -3.509   1.832  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.517  -1.269   1.571  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.946  -2.215   2.230  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.047  -1.855  -0.684  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.792  -3.091  -0.860  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.574  -2.951   0.721  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.530  -1.944  -1.828  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.203   0.251  -2.554  1.00  0.00           H  
HETATM   56  H24 UNL     1       0.367   0.840  -0.918  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.324  -0.220  -1.657  1.00  0.00           H  
HETATM   58  H26 UNL     1      -1.878   1.502  -1.198  1.00  0.00           H  
HETATM   59  H27 UNL     1      -0.547   0.542   0.708  1.00  0.00           H  
HETATM   60  H28 UNL     1      -2.383   1.598   1.392  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.983   0.089   2.836  1.00  0.00           H  
HETATM   62  H30 UNL     1      -2.587  -0.805   3.167  1.00  0.00           H  
HETATM   63  H31 UNL     1      -2.393   0.908   3.485  1.00  0.00           H  
HETATM   64  H32 UNL     1      -4.449   0.720   2.115  1.00  0.00           H  
HETATM   65  H33 UNL     1      -4.307  -0.777   1.081  1.00  0.00           H  
HETATM   66  H34 UNL     1      -4.160   0.737  -0.900  1.00  0.00           H  
HETATM   67  H35 UNL     1      -4.529   2.118   0.127  1.00  0.00           H  
HETATM   68  H36 UNL     1      -6.244  -0.339  -0.137  1.00  0.00           H  
HETATM   69  H37 UNL     1      -6.571   0.984   1.011  1.00  0.00           H  
HETATM   70  H38 UNL     1      -6.442   1.101  -2.085  1.00  0.00           H  
HETATM   71  H39 UNL     1      -8.539   0.575  -0.112  1.00  0.00           H  
HETATM   72  H40 UNL     1      -8.599   0.483  -1.880  1.00  0.00           H  
HETATM   73  H41 UNL     1      -8.900   2.068  -0.996  1.00  0.00           H  
HETATM   74  H42 UNL     1      -5.519   3.133  -1.386  1.00  0.00           H  
HETATM   75  H43 UNL     1      -7.218   3.436  -1.831  1.00  0.00           H  
HETATM   76  H44 UNL     1      -6.818   3.410  -0.099  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   12
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   11   39
CONECT    6    7
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   40
CONECT   11   12   41   42
CONECT   12   13   13
CONECT   13   14   43
CONECT   14   15   15   44
CONECT   15   16   21
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   21   24
CONECT   20   51   52   53
CONECT   21   22   54
CONECT   22   23   55   56
CONECT   23   24   57   58
CONECT   24   25   59
CONECT   25   26   27   60
CONECT   26   61   62   63
CONECT   27   28   64   65
CONECT   28   29   66   67
CONECT   29   30   68   69
CONECT   30   31   32   70
CONECT   31   71   72   73
CONECT   32   74   75   76
END

HMDB0259848
     RDKit          3D
Vitamin D3 sulfate
 76 78  0  0  0  0  0  0  0  0999 V2000
    5.9479   -1.2003   -2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654   -0.8008   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881   -0.7436   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5546    0.7118   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669    1.2592    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9584    1.2947    2.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668    2.8939    2.5512 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.4678    3.3836    2.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5089    2.9965    3.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720    3.8809    1.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    0.6016    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.3695   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -0.8578   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -0.4781    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   -0.9328   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -1.9073   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -1.1873   -2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    0.1437   -1.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    0.0864   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    1.4896    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.4734    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -1.5809    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -1.5073    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.8878   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434   -0.6248   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -1.8906   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716    0.5911   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861    0.9149   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6461    0.2375   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3196    0.0953    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225   -0.6486    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7512    1.4509    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -1.2268   -2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405   -1.5092   -2.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885   -1.3997    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1927   -0.9927   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5507    0.8387    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5745    1.2798   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    2.3320    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733    4.3652    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    0.0212    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    1.3571    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -1.5630   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    0.2354    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -2.3491   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922   -2.7740   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -0.9675   -3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469   -1.8301   -2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    0.5064   -2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466    0.8349   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    2.2226   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330    1.6472    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.8459    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    0.3279    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -1.4053    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -2.5706    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845   -0.9450    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -2.5459    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -1.7771   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089   -0.6489   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -2.0167    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -2.7613   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -2.0424   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025    0.7171    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325    1.5280   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509    2.0482   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2199    1.0686   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7700   -0.7390   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081    0.8753   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3280   -0.4386    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6489   -1.7423    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1889   -0.6042    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6066   -0.3875    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4147    1.9822    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8934    2.0552    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3267    1.2073    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 12  2  1  0
 21 15  1  0
 24 19  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Vitamin D3 sulfuric acid	Generator
Vitamin D3 sulphate	Generator
Vitamin D3 sulphuric acid	Generator
(3-{2-[7a-methyl-1-(6-methylheptan-2-yl)-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl)oxidanesulfonate	HMDB
(3-{2-[7a-methyl-1-(6-methylheptan-2-yl)-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl)oxidanesulphonate	HMDB
(3-{2-[7a-methyl-1-(6-methylheptan-2-yl)-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl)oxidanesulphonic acid	HMDB
Cholecalciferol sulfate	HMDB
Vitamin D3 sulfoconjugate	HMDB

Chemical Formula

C₂₇H₄₄O₄S

Average Molecular Weight

464.71

Monoisotopic Molecular Weight

464.296031071

IUPAC Name

(3-{2-[7a-methyl-1-(6-methylheptan-2-yl)-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl)oxidanesulfonic acid

Traditional Name

(3-{2-[7a-methyl-1-(6-methylheptan-2-yl)-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C(CCCC12C)=CC=C1CC(CCC1=C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C27H44O4S/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(14-11-20(23)3)31-32(28,29)30/h12-13,19,21,24-26H,3,6-11,14-18H2,1-2,4-5H3,(H,28,29,30)

InChI Key

CAVKNZYPPDUUIT-UHFFFAOYSA-N

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
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.45	ALOGPS
logP	7.18	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	133.22 m³·mol⁻¹	ChemAxon
Polarizability	54.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	217.245	32859911
AllCCS	[M+H-H2O]+	215.383	32859911
AllCCS	[M+Na]+	219.438	32859911
AllCCS	[M+NH4]+	218.952	32859911
AllCCS	[M-H]-	213.045	32859911
AllCCS	[M+Na-2H]-	215.512	32859911
AllCCS	[M+HCOO]-	218.377	32859911
DeepCCS	[M-2H]-	248.941	30932474
DeepCCS	[M+Na]+	224.168	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.5 minutes	32390414
Predicted by Siyang on May 30, 2022	32.3847 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.09 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vitamin D3 sulfate,1TMS,isomer #1	C=C1CCC(OS(=O)(=O)O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C	3609.1	Semi standard non polar	33892256
Vitamin D3 sulfate,1TMS,isomer #1	C=C1CCC(OS(=O)(=O)O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C	3499.0	Standard non polar	33892256
Vitamin D3 sulfate,1TMS,isomer #1	C=C1CCC(OS(=O)(=O)O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C	4110.2	Standard polar	33892256
Vitamin D3 sulfate,1TBDMS,isomer #1	C=C1CCC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C	3831.0	Semi standard non polar	33892256
Vitamin D3 sulfate,1TBDMS,isomer #1	C=C1CCC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C	3761.9	Standard non polar	33892256
Vitamin D3 sulfate,1TBDMS,isomer #1	C=C1CCC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C	4180.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D3 sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pa-5207900000-6db349019c67a1d5c23e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D3 sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitamin D3 sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3655364

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4456504

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Vitamin D3 sulfate (HMDB0259848)

MOL for HMDB0259848 (Vitamin D3 sulfate)

3D MOL for HMDB0259848 (Vitamin D3 sulfate)

3D SDF for HMDB0259848 (Vitamin D3 sulfate)

3D-SDF for HMDB0259848 (Vitamin D3 sulfate)

PDB for HMDB0259848 (Vitamin D3 sulfate)

3D PDB for HMDB0259848 (Vitamin D3 sulfate)

SMILES for HMDB0259848 (Vitamin D3 sulfate)

INCHI for HMDB0259848 (Vitamin D3 sulfate)

Structure for HMDB0259848 (Vitamin D3 sulfate)

3D Structure for HMDB0259848 (Vitamin D3 sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra