Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-06 21:56:40 UTC

Update Date

2021-09-26 22:50:17 UTC

HMDB ID

HMDB0242645

Secondary Accession Numbers

None

Metabolite Identification

Common Name

24,24-Difluoro-1alpha,25-dihydroxyvitamin D3

Description

24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 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 a small amount of articles have been published on 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3. This compound has been identified in human blood as reported by (PMID: 31557052 ). 24,24-difluoro-1alpha,25-dihydroxyvitamin d3 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 24,24-Difluoro-1alpha,25-dihydroxyvitamin 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

  Mrv1652309072100062D          

 32 34  0  0  0  0            999 V2000
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  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
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    2.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    2.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    1.0748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958    2.6888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  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  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
    0.6411   -5.2354    0.0000 O   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
    0.5549    0.5350    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 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
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END

HMDB0242645
     RDKit          3D
24,24-Difluoro-1alpha,25-dihydroxyvitamin D3
 74 76  0  0  0  0  0  0  0  0999 V2000
    6.0847   -0.4463    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974    0.7915    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739    1.1242   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.4698   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -0.6077    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -1.3073    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -2.3820    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -3.4868    1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -3.2170    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -1.7336    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -1.2215    1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -1.1622   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    0.1585   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    0.0376   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -1.3648   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457   -1.3029    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -2.6195    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312   -0.9754   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3438   -0.8584   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    0.1813    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1137    0.1408    0.7584 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933   -0.0306    1.7132 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    1.6082    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9248    2.5467    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4468    1.8375   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    1.8699   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    2.2773   -1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9403    2.9578   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793    2.1045   -1.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246    3.2140    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299    1.9072    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815    1.6492    0.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243   -0.5988    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028   -1.2667   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    0.7972   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -0.8721    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -1.8685    2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -2.8155    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -3.7882    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -4.4247    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -3.4911   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408   -3.8630    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -2.0281    2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -0.8131    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -0.4055    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -1.8373   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    1.0358   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    0.2937   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    0.2669   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628    0.7986   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -2.0377   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -0.4907    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -2.5430    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -2.8334    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -3.4528    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641   -1.8332   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -0.0568   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051   -0.5822   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7881   -1.8609   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797    2.8159    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3596    3.4504    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6981    2.0281    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974    1.4577   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4034    1.3302   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6552    2.9376   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932    2.4119   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    3.0097   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    1.9189   -2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    3.9509   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8097    2.5961   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7237    3.9385    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    3.5364    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    1.9409    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231    1.0881    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 12  6  1  0
 15 10  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
M  END

  Mrv1652309072100062D          

 32 34  0  0  0  0            999 V2000
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  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
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    2.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    2.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    1.0748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958    2.6888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  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  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
    0.6411   -5.2354    0.0000 O   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
    0.5549    0.5350    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 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
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242645

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(F)(F)C(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H42F2O3/c1-17(12-14-27(28,29)25(3,4)32)22-10-11-23-19(7-6-13-26(22,23)5)8-9-20-15-21(30)16-24(31)18(20)2/h8-9,17,21-24,30-32H,2,6-7,10-16H2,1,3-5H3

> <INCHI_KEY>
PQKFUDVFSOEHDQ-UHFFFAOYSA-N

> <FORMULA>
C27H42F2O3

> <MOLECULAR_WEIGHT>
452.627

> <EXACT_MASS>
452.310201538

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.66851430413958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
4.378113580000001

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.401866412457917

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.763528354904935

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.70989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242645
     RDKit          3D
24,24-Difluoro-1alpha,25-dihydroxyvitamin D3
 74 76  0  0  0  0  0  0  0  0999 V2000
    6.0847   -0.4463    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974    0.7915    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739    1.1242   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.4698   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -0.6077    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -1.3073    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -2.3820    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -3.4868    1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -3.2170    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -1.7336    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -1.2215    1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -1.1622   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    0.1585   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    0.0376   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -1.3648   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457   -1.3029    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -2.6195    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312   -0.9754   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3438   -0.8584   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    0.1813    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1137    0.1408    0.7584 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933   -0.0306    1.7132 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    1.6082    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9248    2.5467    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4468    1.8375   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    1.8699   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    2.2773   -1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9403    2.9578   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793    2.1045   -1.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246    3.2140    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299    1.9072    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815    1.6492    0.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243   -0.5988    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028   -1.2667   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    0.7972   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -0.8721    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -1.8685    2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -2.8155    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -3.7882    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -4.4247    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -3.4911   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408   -3.8630    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -2.0281    2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -0.8131    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -0.4055    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -1.8373   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    1.0358   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    0.2937   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    0.2669   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628    0.7986   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -2.0377   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -0.4907    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -2.5430    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -2.8334    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -3.4528    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641   -1.8332   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -0.0568   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051   -0.5822   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7881   -1.8609   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797    2.8159    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3596    3.4504    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6981    2.0281    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974    1.4577   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4034    1.3302   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6552    2.9376   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932    2.4119   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    3.0097   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    1.9189   -2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    3.9509   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8097    2.5961   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7237    3.9385    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    3.5364    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    1.9409    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231    1.0881    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 12  6  1  0
 15 10  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
M  END

HEADER    PROTEIN                                 07-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-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      -5.739   3.833   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.245   4.153   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.059   2.327   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.419   5.339   0.000  0.00  0.00           O+0
HETATM   10  F   UNK     0      -4.553   2.006   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0      -3.912   5.019   0.000  0.00  0.00           F+0
HETATM   12  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.197  -9.773   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.531  -9.773   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.036   0.999   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   11                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    2   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   12   17   32                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   25                                                            
CONECT   32   16                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0242645
HETATM    1  C1  UNL     1       6.085  -0.446   0.146  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.597   0.791   0.080  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.474   1.124  -0.762  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.335   0.470  -0.687  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.029  -0.608   0.189  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.944  -1.307   0.324  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.021  -2.382   1.378  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.076  -3.487   1.263  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.142  -3.217   0.423  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.440  -1.734   0.433  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.476  -1.221   1.814  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.714  -1.162  -0.418  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.253   0.158  -0.859  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.274   0.038  -0.907  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.597  -1.365  -0.429  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.946  -1.303   0.230  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.356  -2.620   0.844  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.931  -0.975  -0.872  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.344  -0.858  -0.482  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.721   0.181   0.511  1.00  0.00           C  
HETATM   21  F1  UNL     1      -7.114   0.141   0.758  1.00  0.00           F  
HETATM   22  F2  UNL     1      -5.093  -0.031   1.713  1.00  0.00           F  
HETATM   23  C21 UNL     1      -5.488   1.608   0.039  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.925   2.547   1.153  1.00  0.00           C  
HETATM   25  C23 UNL     1      -6.447   1.837  -1.123  1.00  0.00           C  
HETATM   26  O1  UNL     1      -4.184   1.870  -0.308  1.00  0.00           O  
HETATM   27  C24 UNL     1       4.640   2.277  -1.722  1.00  0.00           C  
HETATM   28  C25 UNL     1       5.940   2.958  -1.356  1.00  0.00           C  
HETATM   29  O2  UNL     1       6.979   2.105  -1.688  1.00  0.00           O  
HETATM   30  C26 UNL     1       5.925   3.214   0.137  1.00  0.00           C  
HETATM   31  C27 UNL     1       6.230   1.907   0.873  1.00  0.00           C  
HETATM   32  O3  UNL     1       7.582   1.649   0.938  1.00  0.00           O  
HETATM   33  H1  UNL     1       6.924  -0.599   0.805  1.00  0.00           H  
HETATM   34  H2  UNL     1       5.703  -1.267  -0.415  1.00  0.00           H  
HETATM   35  H3  UNL     1       2.584   0.797  -1.384  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.862  -0.872   0.894  1.00  0.00           H  
HETATM   37  H5  UNL     1       2.074  -1.869   2.348  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.070  -2.816   1.253  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.722  -3.788   2.275  1.00  0.00           H  
HETATM   40  H8  UNL     1       1.544  -4.425   0.840  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.097  -3.491  -0.627  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.941  -3.863   0.758  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.265  -2.028   2.578  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.455  -0.813   2.152  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.248  -0.406   2.045  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.766  -1.837  -1.333  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.562   1.036  -0.288  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.531   0.294  -1.955  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.680   0.267  -1.900  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.663   0.799  -0.186  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.654  -2.038  -1.285  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.029  -0.491   0.971  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.433  -2.543   1.105  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.835  -2.833   1.781  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.194  -3.453   0.124  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.864  -1.833  -1.616  1.00  0.00           H  
HETATM   57  H25 UNL     1      -3.602  -0.057  -1.421  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.905  -0.582  -1.434  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.788  -1.861  -0.246  1.00  0.00           H  
HETATM   60  H28 UNL     1      -5.080   2.816   1.817  1.00  0.00           H  
HETATM   61  H29 UNL     1      -6.360   3.450   0.680  1.00  0.00           H  
HETATM   62  H30 UNL     1      -6.698   2.028   1.733  1.00  0.00           H  
HETATM   63  H31 UNL     1      -5.997   1.458  -2.049  1.00  0.00           H  
HETATM   64  H32 UNL     1      -7.403   1.330  -0.859  1.00  0.00           H  
HETATM   65  H33 UNL     1      -6.655   2.938  -1.189  1.00  0.00           H  
HETATM   66  H34 UNL     1      -4.193   2.412  -1.157  1.00  0.00           H  
HETATM   67  H35 UNL     1       3.808   3.010  -1.582  1.00  0.00           H  
HETATM   68  H36 UNL     1       4.657   1.919  -2.768  1.00  0.00           H  
HETATM   69  H37 UNL     1       6.036   3.951  -1.853  1.00  0.00           H  
HETATM   70  H38 UNL     1       7.810   2.596  -1.923  1.00  0.00           H  
HETATM   71  H39 UNL     1       6.724   3.939   0.355  1.00  0.00           H  
HETATM   72  H40 UNL     1       4.922   3.536   0.456  1.00  0.00           H  
HETATM   73  H41 UNL     1       5.781   1.941   1.863  1.00  0.00           H  
HETATM   74  H42 UNL     1       7.923   1.088   0.193  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   31
CONECT    3    4    4   27
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7   12
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   12   15
CONECT   11   43   44   45
CONECT   12   13   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51
CONECT   16   17   18   52
CONECT   17   53   54   55
CONECT   18   19   56   57
CONECT   19   20   58   59
CONECT   20   21   22   23
CONECT   23   24   25   26
CONECT   24   60   61   62
CONECT   25   63   64   65
CONECT   26   66
CONECT   27   28   67   68
CONECT   28   29   30   69
CONECT   29   70
CONECT   30   31   71   72
CONECT   31   32   73
CONECT   32   74
END

HMDB0242645
     RDKit          3D
24,24-Difluoro-1alpha,25-dihydroxyvitamin D3
 74 76  0  0  0  0  0  0  0  0999 V2000
    6.0847   -0.4463    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974    0.7915    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739    1.1242   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.4698   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -0.6077    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -1.3073    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -2.3820    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -3.4868    1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -3.2170    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -1.7336    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -1.2215    1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -1.1622   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    0.1585   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    0.0376   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -1.3648   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457   -1.3029    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -2.6195    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312   -0.9754   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3438   -0.8584   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    0.1813    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1137    0.1408    0.7584 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933   -0.0306    1.7132 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    1.6082    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9248    2.5467    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4468    1.8375   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    1.8699   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    2.2773   -1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9403    2.9578   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793    2.1045   -1.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246    3.2140    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299    1.9072    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815    1.6492    0.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243   -0.5988    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028   -1.2667   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    0.7972   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -0.8721    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -1.8685    2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -2.8155    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -3.7882    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -4.4247    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -3.4911   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408   -3.8630    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -2.0281    2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -0.8131    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -0.4055    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -1.8373   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    1.0358   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    0.2937   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    0.2669   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628    0.7986   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -2.0377   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -0.4907    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -2.5430    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -2.8334    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -3.4528    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641   -1.8332   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -0.0568   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051   -0.5822   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7881   -1.8609   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797    2.8159    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3596    3.4504    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6981    2.0281    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974    1.4577   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4034    1.3302   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6552    2.9376   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932    2.4119   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    3.0097   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    1.9189   -2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    3.9509   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8097    2.5961   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7237    3.9385    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    3.5364    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    1.9409    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231    1.0881    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 12  6  1  0
 15 10  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
24,24-Difluoro-1a,25-dihydroxyvitamin D3	Generator
24,24-Difluoro-1α,25-dihydroxyvitamin D3	Generator

Chemical Formula

C₂₇H₄₂F₂O₃

Average Molecular Weight

452.627

Monoisotopic Molecular Weight

452.310201538

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(CCC(F)(F)C(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C

InChI Identifier

InChI=1S/C27H42F2O3/c1-17(12-14-27(28,29)25(3,4)32)22-10-11-23-19(7-6-13-26(22,23)5)8-9-20-15-21(30)16-24(31)18(20)2/h8-9,17,21-24,30-32H,2,6-7,10-16H2,1,3-5H3

InChI Key

PQKFUDVFSOEHDQ-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
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Halohydrin
Fluorohydrin
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Alcohol
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	5.25	ALOGPS
logP	4.38	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.76	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	126.71 m³·mol⁻¹	ChemAxon
Polarizability	50.67 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]-	239.533	30932474
DeepCCS	[M+Na]+	214.761	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
24,24-Difluoro-1alpha,25-dihydroxyvitamin D3	CC(CCC(F)(F)C(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C	4113.8	Standard polar	33892256
24,24-Difluoro-1alpha,25-dihydroxyvitamin D3	CC(CCC(F)(F)C(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C	3267.0	Standard non polar	33892256
24,24-Difluoro-1alpha,25-dihydroxyvitamin D3	CC(CCC(F)(F)C(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C	3322.9	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 - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9014700000-10b67f8580f864fd2090	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 10V, Positive-QTOF	splash10-0fri-0101900000-5bce6b3f205095d05fbe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 20V, Positive-QTOF	splash10-014i-1444900000-38de4e0e770ec1cbe1f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 40V, Positive-QTOF	splash10-000i-0961000000-51754dcf15add8379843	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 10V, Negative-QTOF	splash10-0ue9-0000900000-df7bc7d62e7e00af1198	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 20V, Negative-QTOF	splash10-0fz9-4401900000-a4c694fa003c2998a8d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 40V, Negative-QTOF	splash10-0fia-1914700000-e97ccfa96ec6a45975a0	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

21236757

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73076760

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 24,24-Difluoro-1alpha,25-dihydroxyvitamin D3 (HMDB0242645)

MOL for HMDB0242645 (24,24-Difluoro-1alpha,25-dihydroxyvitamin D3)

3D MOL for HMDB0242645 (24,24-Difluoro-1alpha,25-dihydroxyvitamin D3)

3D SDF for HMDB0242645 (24,24-Difluoro-1alpha,25-dihydroxyvitamin D3)

3D-SDF for HMDB0242645 (24,24-Difluoro-1alpha,25-dihydroxyvitamin D3)

PDB for HMDB0242645 (24,24-Difluoro-1alpha,25-dihydroxyvitamin D3)

3D PDB for HMDB0242645 (24,24-Difluoro-1alpha,25-dihydroxyvitamin D3)

SMILES for HMDB0242645 (24,24-Difluoro-1alpha,25-dihydroxyvitamin D3)

INCHI for HMDB0242645 (24,24-Difluoro-1alpha,25-dihydroxyvitamin D3)

Structure for HMDB0242645 (24,24-Difluoro-1alpha,25-dihydroxyvitamin D3)

3D Structure for HMDB0242645 (24,24-Difluoro-1alpha,25-dihydroxyvitamin D3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra