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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:36:06 UTC

Update Date

2021-09-26 23:08:16 UTC

HMDB ID

HMDB0254341

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3

Description

Based on a literature review very few articles have been published on 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2alpha-(3-hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin d3 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 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


  Mrv1652309112115362D          

 33 35  0  0  0  0            999 V2000
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 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END

HMDB0254341
     RDKit          3D
2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3
 83 85  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112115362D          

 33 35  0  0  0  0            999 V2000
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 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
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254341

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCCC(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)C(CCCO)C(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h11-12,20,23-27,30-33H,5-10,13-19H2,1-4H3/b21-11-,22-12?

> <INCHI_KEY>
OETBDAZRINTQAP-YRVVJODMSA-N

> <FORMULA>
C29H50O4

> <MOLECULAR_WEIGHT>
462.715

> <EXACT_MASS>
462.37091009

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.7935101014137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-2-(3-hydroxypropyl)cyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.187242524

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.189829656633417

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.496915614889954

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2544418727034898

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
137.90750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-2-(3-hydroxypropyl)cyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254341
     RDKit          3D
2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3
 83 85  0  0  0  0  0  0  0  0999 V2000
   -4.8223   -0.8948   -1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311   -0.9595   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    0.2823    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3528    0.8891    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095    1.2855    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5521    1.9642    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2751    1.0440    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2169    3.2396    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3855    2.2544   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069   -1.7965   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -1.9257    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301   -1.1260    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -1.0495   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -1.6068   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0050    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -1.4005   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755   -0.7548    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797   -1.1812    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803   -0.0498   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6951   -0.3993    0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945    1.2460    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    2.2419    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8231    2.8570   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025    2.1354   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    1.2481   -2.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286    0.9629    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    2.1812    2.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    0.4297    1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -2.7786   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -3.6204   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -2.8504   -1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -1.5318   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529   -0.5323   -2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753   -1.4790   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898    0.0662   -1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -1.5135   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727   -1.5945    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216    1.1204    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    0.0511    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254    1.8656    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459    0.2944    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6751    0.3785   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8984    1.9761   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9432    1.1908    2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3556    1.2999    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2000   -0.0291    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1976    3.7713    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8377    3.0248    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5917    3.9272    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5809    1.4414   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -2.8430   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -1.7567    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833   -3.0255    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -0.1549    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -1.6182    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987    0.0611   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -0.1317    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -2.2467   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -1.5478    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602   -2.0561   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913   -0.1526   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6980   -1.0628    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    1.7189   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5786    3.1202    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7676    1.8468    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253    3.4896   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4835    3.7029    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3494    2.8556   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4915    1.5263   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7350    0.4647   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370    0.2422    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    2.7745    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    0.1771    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    1.2364    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -3.3811   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -2.4709   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -4.4859   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -4.0052   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -2.6848   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -3.5177   -1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -0.9693   -3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -0.0094   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    0.3142   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 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
 21 26  1  0
 26 27  1  0
 26 28  1  0
 14 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 10  1  0
 32 13  1  0
 28 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         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   3.192   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      -4.708   4.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.184   6.442   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  O   UNK     0      -3.244   5.453   0.000  0.00  0.00           O+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       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.197  -9.773   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.864 -11.313   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.198 -12.083   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.198 -13.623   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.531 -14.393   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.531  -9.773   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.036   0.999   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    2   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   10   15   33                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25                                                            
CONECT   28   24   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   23                                                            
CONECT   33   14                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0254341
HETATM    1  C1  UNL     1      -4.822  -0.895  -1.479  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.131  -0.960  -0.138  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.071   0.282   0.637  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.353   0.889   1.073  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.309   1.285   0.016  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.552   1.964   0.610  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.275   1.044   1.555  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.217   3.240   1.309  1.00  0.00           C  
HETATM    9  O1  UNL     1      -8.386   2.254  -0.468  1.00  0.00           O  
HETATM   10  C9  UNL     1      -2.907  -1.796  -0.196  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.278  -1.926   1.175  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.030  -1.126   1.217  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.648  -1.049  -0.248  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.684  -1.607  -0.502  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.704  -1.005   0.076  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.099  -1.401  -0.049  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.075  -0.755   0.561  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.480  -1.181   0.414  1.00  0.00           C  
HETATM   19  C18 UNL     1       6.380  -0.050  -0.128  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.695  -0.399   0.270  1.00  0.00           O  
HETATM   21  C19 UNL     1       5.995   1.246   0.463  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.027   2.242   0.731  1.00  0.00           C  
HETATM   23  C21 UNL     1       7.823   2.857  -0.327  1.00  0.00           C  
HETATM   24  C22 UNL     1       8.703   2.135  -1.243  1.00  0.00           C  
HETATM   25  O3  UNL     1       8.162   1.248  -2.138  1.00  0.00           O  
HETATM   26  C23 UNL     1       5.229   0.963   1.775  1.00  0.00           C  
HETATM   27  O4  UNL     1       5.162   2.181   2.432  1.00  0.00           O  
HETATM   28  C24 UNL     1       3.837   0.430   1.427  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.912  -2.779  -1.353  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.345  -3.620  -1.257  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.467  -2.850  -1.814  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.778  -1.532  -1.073  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.953  -0.532  -2.206  1.00  0.00           C  
HETATM   34  H1  UNL     1      -5.775  -1.479  -1.525  1.00  0.00           H  
HETATM   35  H2  UNL     1      -4.890   0.066  -1.958  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.166  -1.513  -2.182  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.873  -1.594   0.469  1.00  0.00           H  
HETATM   38  H5  UNL     1      -3.522   1.120   0.126  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.531   0.051   1.613  1.00  0.00           H  
HETATM   40  H7  UNL     1      -5.125   1.866   1.636  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.846   0.294   1.896  1.00  0.00           H  
HETATM   42  H9  UNL     1      -6.675   0.379  -0.555  1.00  0.00           H  
HETATM   43  H10 UNL     1      -5.898   1.976  -0.729  1.00  0.00           H  
HETATM   44  H11 UNL     1      -7.943   1.191   2.606  1.00  0.00           H  
HETATM   45  H12 UNL     1      -9.356   1.300   1.515  1.00  0.00           H  
HETATM   46  H13 UNL     1      -8.200  -0.029   1.249  1.00  0.00           H  
HETATM   47  H14 UNL     1      -8.198   3.771   1.473  1.00  0.00           H  
HETATM   48  H15 UNL     1      -6.838   3.025   2.327  1.00  0.00           H  
HETATM   49  H16 UNL     1      -6.592   3.927   0.721  1.00  0.00           H  
HETATM   50  H17 UNL     1      -8.581   1.441  -1.005  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.313  -2.843  -0.416  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.987  -1.757   2.011  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.983  -3.025   1.334  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.195  -0.155   1.690  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.232  -1.618   1.822  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.499   0.061  -0.492  1.00  0.00           H  
HETATM   57  H24 UNL     1       1.529  -0.132   0.711  1.00  0.00           H  
HETATM   58  H25 UNL     1       3.338  -2.247  -0.664  1.00  0.00           H  
HETATM   59  H26 UNL     1       5.835  -1.548   1.393  1.00  0.00           H  
HETATM   60  H27 UNL     1       5.560  -2.056  -0.284  1.00  0.00           H  
HETATM   61  H28 UNL     1       6.291  -0.153  -1.210  1.00  0.00           H  
HETATM   62  H29 UNL     1       7.698  -1.063   0.994  1.00  0.00           H  
HETATM   63  H30 UNL     1       5.223   1.719  -0.236  1.00  0.00           H  
HETATM   64  H31 UNL     1       6.579   3.120   1.352  1.00  0.00           H  
HETATM   65  H32 UNL     1       7.768   1.847   1.526  1.00  0.00           H  
HETATM   66  H33 UNL     1       7.125   3.490  -1.021  1.00  0.00           H  
HETATM   67  H34 UNL     1       8.483   3.703   0.129  1.00  0.00           H  
HETATM   68  H35 UNL     1       9.349   2.856  -1.858  1.00  0.00           H  
HETATM   69  H36 UNL     1       9.491   1.526  -0.671  1.00  0.00           H  
HETATM   70  H37 UNL     1       8.735   0.465  -2.333  1.00  0.00           H  
HETATM   71  H38 UNL     1       5.837   0.242   2.340  1.00  0.00           H  
HETATM   72  H39 UNL     1       4.489   2.774   2.053  1.00  0.00           H  
HETATM   73  H40 UNL     1       3.316   0.177   2.356  1.00  0.00           H  
HETATM   74  H41 UNL     1       3.294   1.236   0.937  1.00  0.00           H  
HETATM   75  H42 UNL     1       1.810  -3.381  -1.103  1.00  0.00           H  
HETATM   76  H43 UNL     1       1.041  -2.471  -2.411  1.00  0.00           H  
HETATM   77  H44 UNL     1      -0.166  -4.486  -1.941  1.00  0.00           H  
HETATM   78  H45 UNL     1      -0.538  -4.005  -0.264  1.00  0.00           H  
HETATM   79  H46 UNL     1      -1.268  -2.685  -2.893  1.00  0.00           H  
HETATM   80  H47 UNL     1      -2.376  -3.518  -1.804  1.00  0.00           H  
HETATM   81  H48 UNL     1      -2.135  -0.969  -3.184  1.00  0.00           H  
HETATM   82  H49 UNL     1      -0.946  -0.009  -2.372  1.00  0.00           H  
HETATM   83  H50 UNL     1      -2.590   0.314  -1.913  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   10   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7    8    9
CONECT    7   44   45   46
CONECT    8   47   48   49
CONECT    9   50
CONECT   10   11   32   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   32   56
CONECT   14   15   15   29
CONECT   15   16   57
CONECT   16   17   17   58
CONECT   17   18   28
CONECT   18   19   59   60
CONECT   19   20   21   61
CONECT   20   62
CONECT   21   22   26   63
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   68   69
CONECT   25   70
CONECT   26   27   28   71
CONECT   27   72
CONECT   28   73   74
CONECT   29   30   75   76
CONECT   30   31   77   78
CONECT   31   32   79   80
CONECT   32   33
CONECT   33   81   82   83
END

HMDB0254341
     RDKit          3D
2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3
 83 85  0  0  0  0  0  0  0  0999 V2000
   -4.8223   -0.8948   -1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311   -0.9595   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    0.2823    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3528    0.8891    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095    1.2855    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5521    1.9642    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2751    1.0440    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2169    3.2396    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3855    2.2544   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069   -1.7965   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -1.9257    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301   -1.1260    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -1.0495   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -1.6068   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0050    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -1.4005   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755   -0.7548    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797   -1.1812    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803   -0.0498   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6951   -0.3993    0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945    1.2460    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    2.2419    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8231    2.8570   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025    2.1354   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    1.2481   -2.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286    0.9629    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    2.1812    2.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    0.4297    1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -2.7786   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -3.6204   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -2.8504   -1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -1.5318   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529   -0.5323   -2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753   -1.4790   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898    0.0662   -1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -1.5135   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727   -1.5945    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216    1.1204    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    0.0511    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254    1.8656    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459    0.2944    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6751    0.3785   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8984    1.9761   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9432    1.1908    2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3556    1.2999    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2000   -0.0291    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1976    3.7713    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8377    3.0248    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5917    3.9272    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5809    1.4414   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -2.8430   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -1.7567    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833   -3.0255    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -0.1549    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -1.6182    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987    0.0611   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -0.1317    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -2.2467   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -1.5478    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602   -2.0561   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913   -0.1526   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6980   -1.0628    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    1.7189   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5786    3.1202    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7676    1.8468    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253    3.4896   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4835    3.7029    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3494    2.8556   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4915    1.5263   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7350    0.4647   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370    0.2422    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    2.7745    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    0.1771    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    1.2364    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -3.3811   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -2.4709   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -4.4859   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -4.0052   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -2.6848   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -3.5177   -1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -0.9693   -3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -0.0094   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    0.3142   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 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
 21 26  1  0
 26 27  1  0
 26 28  1  0
 14 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 10  1  0
 32 13  1  0
 28 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2a-(3-Hydroxypropyl)-1a,25-dihydroxy-19-norvitamin D3	Generator
2Α-(3-hydroxypropyl)-1α,25-dihydroxy-19-norvitamin D3	Generator

Chemical Formula

C₂₉H₅₀O₄

Average Molecular Weight

462.715

Monoisotopic Molecular Weight

462.37091009

IUPAC Name

5-{2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-2-(3-hydroxypropyl)cyclohexane-1,3-diol

Traditional Name

5-{2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-2-(3-hydroxypropyl)cyclohexane-1,3-diol

CAS Registry Number

Not Available

SMILES

CC(CCCC(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)C(CCCO)C(O)C1

InChI Identifier

InChI=1S/C29H50O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h11-12,20,23-27,30-33H,5-10,13-19H2,1-4H3/b21-11-,22-12?

InChI Key

OETBDAZRINTQAP-YRVVJODMSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	5.1	ALOGPS
logP	4.19	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.5	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	137.91 m³·mol⁻¹	ChemAxon
Polarizability	56.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M-2H]-	240.581	30932474
DeepCCS	[M+Na]+	215.81	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3	CC(CCCC(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)C(CCCO)C(O)C1	3849.2	Standard polar	33892256
2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3	CC(CCCC(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)C(CCCO)C(O)C1	3463.1	Standard non polar	33892256
2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3	CC(CCCC(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)C(CCCO)C(O)C1	3906.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-7116900000-62b051421ba68ddaccd5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-04	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

21237275

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

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 2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 (HMDB0254341)

MOL for HMDB0254341 (2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3)

3D MOL for HMDB0254341 (2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3)

3D SDF for HMDB0254341 (2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3)

3D-SDF for HMDB0254341 (2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3)

PDB for HMDB0254341 (2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3)

3D PDB for HMDB0254341 (2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3)

SMILES for HMDB0254341 (2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3)

INCHI for HMDB0254341 (2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3)

Structure for HMDB0254341 (2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3)

3D Structure for HMDB0254341 (2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra