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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-22 18:21:38 UTC

Update Date

2022-03-07 02:49:30 UTC

HMDB ID

HMDB0006226

Secondary Accession Numbers

HMDB06226

Metabolite Identification

Common Name

24R,25-Dihydroxyvitamin D3

Description

24R,25-Dihydroxyvitamin D3, also known as 24(R),25(OH)2D3, is a vitamin D metabolite; a dihydroxylated form of the seco-steroid. With the identification of a target cell, the growth plate resting zone (RC) chondrocyte, studies indicate that there are specific membrane-associated signal transduction pathways that mediate both rapid, nongenomic, and genomic responses of RC cells to 24(R),25(OH)2D3. These studies indicate that 24(R),25(OH)2D3 plays an important role in endochondral ossification by regulating less mature chondrocytes and promoting their maturation in the endochondral lineage. 24(R),25(OH)2D3 binds RC chondrocyte membranes with high specificity, increasing protein kinase C (PKC) activity. The effect is stereospecific; 24R,25(OH)2D3, but not 24S,25(OH)2D3, causes the increase, indicating a receptor-mediated response. Phospholipase D-2 (PLD2) activity is increased, resulting in increased production of diacylglycerol (DAG), which in turn activates PKC. 24(R),25(OH)2D3 does not cause translocation of PKC to the plasma membrane but activates existing PKCα. There is a rapid decrease in Ca2+ efflux, and the influx is stimulated. 24(R),25(OH)2D3 also reduces arachidonic acid release by decreasing phospholipase A2 (PLA2) activity, thereby decreasing the available substrate for prostaglandin production via the action of cyclooxygenase-1. PGE2 that is produced acts on the EP1 and EP2 receptors expressed by RC cells to downregulate PKC via protein kinase A, but the reduction in PGE2 decreases this negative feedback mechanism. Both pathways converge on MAP kinase, leading to new gene expression. One consequence of this is the production of new matrix vesicles containing PKCα and PKCγ, and an increase in PKC activity. The chondrocytes also produce 24(R),25(OH)2D3, and the secreted metabolite acts directly on the matrix vesicle membrane. Only PKCγ is directly affected by 24(R),25(OH)2D3 in the matrix vesicles, and activity of this isoform is inhibited. This effect may be involved in the control of matrix maturation and turnover. 24(R),25(OH)2D3 causes RC cells to mature along the endochondral developmental pathway, where they become responsive to 1α,25(OH)2D3 and lose responsiveness to 24(R),25(OH)2D3, a characteristic of more mature growth zone (GC) chondrocytes. 1α,25(OH)2D3 elicits its effects on GC through different signal transduction pathways than those used by 24(R),25(OH)2D3 (PMID: 11179745 ).

Structure

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


  Mrv1652304092017382D          

 32 34  0  0  1  0            999 V2000
   -1.0890    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -3.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -3.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8035   -4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -4.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.9440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.1190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    1.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745   -0.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    3.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    2.3565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2672    1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    2.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 25  1  0  0  0  0
 25 21  1  0  0  0  0
 25  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 21  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  6  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
 21 18  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 24  1  6  0  0  0
 25 26  1  1  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 20 28  1  0  0  0  0
 28 27  1  1  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
M  END

HMDB0006226
     RDKit          3D
24R,25-Dihydroxyvitamin D3
 74 76  0  0  0  0  0  0  0  0999 V2000
    4.7136   -1.0410   -1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.5964   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751   -1.3316   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646   -0.3291   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9826    0.9091   -0.3509 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2748    0.6638    0.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658    1.6575   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    0.7214   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    0.9985    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010    0.0613    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    0.4022    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748    1.7716    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342    2.1868    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    1.0785    2.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    0.1644    0.9890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4350    0.8521   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -0.5520    0.9435 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8599   -1.4689   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -1.9126    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -1.0551    1.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5668   -0.9119    1.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1817   -2.3109    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911   -0.2188    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -0.2248    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956    0.4712   -0.5507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4452   -0.1740   -1.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0600    0.3606   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4684   -1.0759   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9251    1.0819   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3124    0.9866    1.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -2.0036   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -0.4865   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937   -1.6297    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0457   -2.2280   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0324   -0.8251   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0262   -0.1322   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7599    1.6143   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4273    0.6311    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5939    2.2904   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706    2.3264    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    1.9931    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -0.9486   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    2.4396    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    2.0118    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428    2.8832    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    2.7810    2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    1.5525    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    0.5217    3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    0.9874   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    0.2980   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    1.8603   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -1.1665    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -0.9894   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -2.3715   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481   -2.9655    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -1.7752   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   -1.5644    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179   -0.3988    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -2.7491    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -2.2860    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494   -2.9920    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    0.8794    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -0.6755   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -1.2669    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053    0.3452    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153    1.5308   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5732    0.0192   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4156   -1.2726   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5521   -1.3821    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7155   -1.7613   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4911    2.0973   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9094    1.2735   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0666    0.5270   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222    1.8433    1.1331 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  8  2  1  0
 17 11  1  0
 20 15  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  6
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  1
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  1
 21 58  1  1
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  6
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
M  END


  Mrv1652304092017382D          

 32 34  0  0  1  0            999 V2000
   -1.0890    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -3.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -3.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8035   -4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -4.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.9440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.1190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    1.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745   -0.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    3.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    2.3565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2672    1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    2.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 25  1  0  0  0  0
 25 21  1  0  0  0  0
 25  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 21  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  6  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
 21 18  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 24  1  6  0  0  0
 25 26  1  1  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 20 28  1  0  0  0  0
 28 27  1  1  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006226

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1

> <INCHI_KEY>
FCKJYANJHNLEEP-XRWYNYHCSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.646

> <EXACT_MASS>
416.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.06728067676022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
4.579442462666668

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.325111733971049

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.849642780244135

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.42209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
secalciferol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006226
     RDKit          3D
24R,25-Dihydroxyvitamin D3
 74 76  0  0  0  0  0  0  0  0999 V2000
    4.7136   -1.0410   -1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.5964   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751   -1.3316   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646   -0.3291   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9826    0.9091   -0.3509 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2748    0.6638    0.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658    1.6575   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    0.7214   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    0.9985    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010    0.0613    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    0.4022    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748    1.7716    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342    2.1868    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    1.0785    2.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    0.1644    0.9890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4350    0.8521   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -0.5520    0.9435 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8599   -1.4689   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -1.9126    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -1.0551    1.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5668   -0.9119    1.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1817   -2.3109    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911   -0.2188    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -0.2248    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956    0.4712   -0.5507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4452   -0.1740   -1.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0600    0.3606   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4684   -1.0759   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9251    1.0819   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3124    0.9866    1.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -2.0036   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -0.4865   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937   -1.6297    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0457   -2.2280   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0324   -0.8251   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0262   -0.1322   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7599    1.6143   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4273    0.6311    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5939    2.2904   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706    2.3264    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    1.9931    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -0.9486   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    2.4396    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    2.0118    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428    2.8832    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    2.7810    2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    1.5525    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    0.5217    3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    0.9874   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    0.2980   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    1.8603   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -1.1665    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -0.9894   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -2.3715   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481   -2.9655    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -1.7752   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   -1.5644    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179   -0.3988    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -2.7491    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -2.2860    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494   -2.9920    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    0.8794    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -0.6755   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -1.2669    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053    0.3452    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153    1.5308   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5732    0.0192   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4156   -1.2726   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5521   -1.3821    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7155   -1.7613   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4911    2.0973   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9094    1.2735   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0666    0.5270   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222    1.8433    1.1331 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  8  2  1  0
 17 11  1  0
 20 15  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  6
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  1
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  1
 21 58  1  1
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  6
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
M  END

HEADER    PROTEIN                                 09-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-APR-20         0                                  
HETATM    1  C   UNK     0      -2.033   2.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.033  -0.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.766  -0.403   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.671   0.843   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.367   1.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.033  -2.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.367   0.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.367  -3.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.367  -4.547   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.033  -5.317   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.700  -5.317   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.033  -6.857   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.699  -4.547   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.700  -6.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.367  -7.627   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.034  -7.627   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.568   4.399   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.766   3.629   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.099   4.399   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.433   3.629   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.766   2.089   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       2.099   2.859   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      -0.699   0.073   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -0.699  -1.467   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      -0.699   1.613   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.699   3.153   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.767   5.939   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.767   4.399   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.099   3.626   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.431   4.399   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.869   2.293   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.329   2.293   0.000  0.00  0.00           C+0
CONECT    1   25    5                                                       
CONECT    2   23    6    7                                                  
CONECT    3   23    4                                                       
CONECT    4   21    3                                                       
CONECT    5    1    7                                                       
CONECT    6    2    8                                                       
CONECT    7    2    5                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   12   13                                                  
CONECT   11    9   14                                                       
CONECT   12   10   15                                                       
CONECT   13   10                                                            
CONECT   14   11   16   15                                                  
CONECT   15   12   14                                                       
CONECT   16   14                                                            
CONECT   17   18                                                            
CONECT   18   21   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   28                                                       
CONECT   21   25    4   18   22                                             
CONECT   22   21                                                            
CONECT   23   25    2    3   24                                             
CONECT   24   23                                                            
CONECT   25   23   21    1   26                                             
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   29   20   27                                                  
CONECT   29   28   31   30   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0006226
HETATM    1  C1  UNL     1       4.714  -1.041  -1.829  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.691  -0.596  -1.075  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.975  -1.332  -0.817  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.065  -0.329  -1.157  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.983   0.909  -0.351  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.275   0.664   0.981  1.00  0.00           O  
HETATM    7  C6  UNL     1       6.666   1.657  -0.438  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.532   0.721  -0.431  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.411   0.998   0.181  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.301   0.061   0.282  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.153   0.402   0.859  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.075   1.772   1.382  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.734   2.187   1.863  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.230   1.079   2.146  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.290   0.164   0.989  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.435   0.852  -0.345  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.076  -0.552   0.943  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.860  -1.469  -0.197  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.600  -1.913   0.015  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.129  -1.055   1.140  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.567  -0.912   1.231  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.182  -2.311   1.379  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.291  -0.219   0.145  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.783  -0.225   0.518  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.596   0.471  -0.551  1.00  0.00           C  
HETATM   26  O2  UNL     1      -5.445  -0.174  -1.783  1.00  0.00           O  
HETATM   27  C25 UNL     1      -7.060   0.361  -0.183  1.00  0.00           C  
HETATM   28  C26 UNL     1      -7.468  -1.076  -0.114  1.00  0.00           C  
HETATM   29  C27 UNL     1      -7.925   1.082  -1.197  1.00  0.00           C  
HETATM   30  O3  UNL     1      -7.312   0.987   1.054  1.00  0.00           O  
HETATM   31  H1  UNL     1       4.828  -2.004  -2.296  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.842  -0.486  -2.043  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.094  -1.630   0.233  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.046  -2.228  -1.465  1.00  0.00           H  
HETATM   35  H5  UNL     1       9.032  -0.825  -0.912  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.026  -0.132  -2.248  1.00  0.00           H  
HETATM   37  H7  UNL     1       8.760   1.614  -0.722  1.00  0.00           H  
HETATM   38  H8  UNL     1       7.427   0.631   1.527  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.594   2.290  -1.343  1.00  0.00           H  
HETATM   40  H10 UNL     1       6.571   2.326   0.441  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.291   1.993   0.652  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.415  -0.949  -0.042  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.345   2.440   0.505  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.830   2.012   2.157  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.243   2.883   1.152  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.824   2.781   2.821  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.241   1.553   2.270  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.075   0.522   3.041  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.568   0.987  -0.849  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.046   0.298  -1.068  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.873   1.860  -0.212  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.089  -1.166   1.891  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.994  -0.989  -1.177  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.500  -2.372  -0.099  1.00  0.00           H  
HETATM   55  H25 UNL     1      -0.648  -2.965   0.318  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.114  -1.775  -0.933  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.770  -1.564   2.086  1.00  0.00           H  
HETATM   58  H28 UNL     1      -2.818  -0.399   2.196  1.00  0.00           H  
HETATM   59  H29 UNL     1      -3.382  -2.749   0.374  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.071  -2.286   2.023  1.00  0.00           H  
HETATM   61  H31 UNL     1      -2.449  -2.992   1.867  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.028   0.879   0.147  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.226  -0.676  -0.840  1.00  0.00           H  
HETATM   64  H34 UNL     1      -5.157  -1.267   0.628  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.905   0.345   1.462  1.00  0.00           H  
HETATM   66  H36 UNL     1      -5.315   1.531  -0.596  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.573   0.019  -2.208  1.00  0.00           H  
HETATM   68  H38 UNL     1      -8.416  -1.273  -0.693  1.00  0.00           H  
HETATM   69  H39 UNL     1      -7.552  -1.382   0.933  1.00  0.00           H  
HETATM   70  H40 UNL     1      -6.716  -1.761  -0.592  1.00  0.00           H  
HETATM   71  H41 UNL     1      -7.491   2.097  -1.416  1.00  0.00           H  
HETATM   72  H42 UNL     1      -8.909   1.274  -0.733  1.00  0.00           H  
HETATM   73  H43 UNL     1      -8.067   0.527  -2.125  1.00  0.00           H  
HETATM   74  H44 UNL     1      -6.822   1.843   1.133  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3    8
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    7   37
CONECT    6   38
CONECT    7    8   39   40
CONECT    8    9    9
CONECT    9   10   41
CONECT   10   11   11   42
CONECT   11   12   17
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   17   20
CONECT   16   49   50   51
CONECT   17   18   52
CONECT   18   19   53   54
CONECT   19   20   55   56
CONECT   20   21   57
CONECT   21   22   23   58
CONECT   22   59   60   61
CONECT   23   24   62   63
CONECT   24   25   64   65
CONECT   25   26   27   66
CONECT   26   67
CONECT   27   28   29   30
CONECT   28   68   69   70
CONECT   29   71   72   73
CONECT   30   74
END

HMDB0006226
     RDKit          3D
24R,25-Dihydroxyvitamin D3
 74 76  0  0  0  0  0  0  0  0999 V2000
    4.7136   -1.0410   -1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.5964   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751   -1.3316   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646   -0.3291   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9826    0.9091   -0.3509 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2748    0.6638    0.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658    1.6575   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    0.7214   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    0.9985    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010    0.0613    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    0.4022    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748    1.7716    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342    2.1868    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    1.0785    2.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    0.1644    0.9890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4350    0.8521   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -0.5520    0.9435 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8599   -1.4689   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -1.9126    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -1.0551    1.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5668   -0.9119    1.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1817   -2.3109    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911   -0.2188    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -0.2248    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956    0.4712   -0.5507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4452   -0.1740   -1.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0600    0.3606   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4684   -1.0759   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9251    1.0819   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3124    0.9866    1.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -2.0036   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -0.4865   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937   -1.6297    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0457   -2.2280   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0324   -0.8251   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0262   -0.1322   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7599    1.6143   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4273    0.6311    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5939    2.2904   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706    2.3264    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    1.9931    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -0.9486   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    2.4396    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    2.0118    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428    2.8832    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    2.7810    2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    1.5525    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    0.5217    3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    0.9874   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    0.2980   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    1.8603   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -1.1665    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -0.9894   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -2.3715   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481   -2.9655    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -1.7752   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   -1.5644    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179   -0.3988    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -2.7491    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -2.2860    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494   -2.9920    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    0.8794    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -0.6755   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -1.2669    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053    0.3452    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153    1.5308   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5732    0.0192   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4156   -1.2726   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5521   -1.3821    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7155   -1.7613   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4911    2.0973   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9094    1.2735   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0666    0.5270   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222    1.8433    1.1331 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  8  2  1  0
 17 11  1  0
 20 15  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  6
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  1
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  1
 21 58  1  1
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  6
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(24R)-24,25-Dihydroxycholecalciferol	ChEBI
(24R)-24,25-Dihydroxyvitamin D3	ChEBI
24(R),25-Dihydroxyvitamin D3	ChEBI
24R,25(OH)2D3	ChEBI
24R,25-Dihydroxycholecalciferol	ChEBI
Secalciferol	ChEBI
Osteo D	Kegg
24,25-Dihydroxycholecalciferol	HMDB
24,25-Dihydroxyvitamin D3	HMDB
Dihydroxyvitamin D3, 24,25	HMDB
24,25 Dihydroxyvitamin D 3	HMDB
24,25 Dihydroxyvitamin D3	HMDB
24,25-Dihydroxyvitamin D 3, (3beta,5Z,7E,24R)-isomer	HMDB
24,25 Dihydroxycholecalciferol	HMDB
24,25-Dihydroxyvitamin D 3	HMDB
24R,25 Dihydroxycholecalciferol	HMDB
(24R)-Hydroxycalcidiol	HMDB
(3beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol	HMDB
(3Β,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,24,25-triol	HMDB
24(R),25-Dihydroxycholecalciferol	HMDB
24,25-Dihydroxyvitamin D	HMDB
24-Hydroxycalcidiol	HMDB
24(R),25(OH)2D3	HMDB
24R,25-Dihydroxyvitamin D3	ChEBI

Chemical Formula

C₂₇H₄₄O₃

Average Molecular Weight

416.646

Monoisotopic Molecular Weight

416.329045277

IUPAC Name

(3R,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

Traditional Name

secalciferol

CAS Registry Number

55721-11-4

SMILES

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

InChI Identifier

InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1

InChI Key

FCKJYANJHNLEEP-XRWYNYHCSA-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
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

seco-cholestane (CHEBI:28818 )
hydroxy seco-steroid (CHEBI:28818 )
hydroxycalciol (CHEBI:28818 )
Vitamin D3 and derivatives (LMST03020273 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

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
Water Solubility	0.0084 g/L	ALOGPS
logP	5.47	ALOGPS
logP	4.58	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-1.3	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	126.42 m³·mol⁻¹	ChemAxon
Polarizability	51.07 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]-	246.488	30932474
DeepCCS	[M+Na]+	221.244	30932474
AllCCS	[M+H]+	208.4	32859911
AllCCS	[M+H-H2O]+	206.3	32859911
AllCCS	[M+NH4]+	210.4	32859911
AllCCS	[M+Na]+	211.0	32859911
AllCCS	[M-H]-	206.8	32859911
AllCCS	[M+Na-2H]-	208.9	32859911
AllCCS	[M+HCOO]-	211.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
24R,25-Dihydroxyvitamin D3	[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](O)C(C)(C)O	3595.9	Standard polar	33892256
24R,25-Dihydroxyvitamin D3	[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](O)C(C)(C)O	3431.7	Standard non polar	33892256
24R,25-Dihydroxyvitamin D3	[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](O)C(C)(C)O	3555.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
24R,25-Dihydroxyvitamin D3,1TMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O	3434.0	Semi standard non polar	33892256
24R,25-Dihydroxyvitamin D3,1TMS,isomer #2	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O	3482.0	Semi standard non polar	33892256
24R,25-Dihydroxyvitamin D3,1TMS,isomer #3	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O[Si](C)(C)C	3515.6	Semi standard non polar	33892256
24R,25-Dihydroxyvitamin D3,2TMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O	3435.4	Semi standard non polar	33892256
24R,25-Dihydroxyvitamin D3,2TMS,isomer #2	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O[Si](C)(C)C	3486.0	Semi standard non polar	33892256
24R,25-Dihydroxyvitamin D3,2TMS,isomer #3	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	3532.1	Semi standard non polar	33892256
24R,25-Dihydroxyvitamin D3,3TMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	3503.3	Semi standard non polar	33892256
24R,25-Dihydroxyvitamin D3,1TBDMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O	3629.6	Semi standard non polar	33892256
24R,25-Dihydroxyvitamin D3,1TBDMS,isomer #2	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O	3709.8	Semi standard non polar	33892256
24R,25-Dihydroxyvitamin D3,1TBDMS,isomer #3	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O[Si](C)(C)C(C)(C)C	3741.1	Semi standard non polar	33892256
24R,25-Dihydroxyvitamin D3,2TBDMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O	3877.9	Semi standard non polar	33892256
24R,25-Dihydroxyvitamin D3,2TBDMS,isomer #2	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O[Si](C)(C)C(C)(C)C	3927.1	Semi standard non polar	33892256
24R,25-Dihydroxyvitamin D3,2TBDMS,isomer #3	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	3984.1	Semi standard non polar	33892256
24R,25-Dihydroxyvitamin D3,3TBDMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	4180.7	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 - 24R,25-Dihydroxyvitamin D3 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 24R,25-Dihydroxyvitamin D3 10V, Positive-QTOF	splash10-00l2-0119200000-9408ca86b83bf63d853f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24R,25-Dihydroxyvitamin D3 20V, Positive-QTOF	splash10-0a5a-1469100000-15967532fe6b0b27c09c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24R,25-Dihydroxyvitamin D3 40V, Positive-QTOF	splash10-0zmi-6396100000-3000f5727d0dad4b2351	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24R,25-Dihydroxyvitamin D3 10V, Negative-QTOF	splash10-014i-0005900000-c4be780e228f40b4d0fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24R,25-Dihydroxyvitamin D3 20V, Negative-QTOF	splash10-066s-1009300000-fd3202f74d1a84dfae95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24R,25-Dihydroxyvitamin D3 40V, Negative-QTOF	splash10-0079-9005000000-fa0288a9145c4ccb232e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24R,25-Dihydroxyvitamin D3 10V, Positive-QTOF	splash10-00m0-0339300000-e33d06b378a97923b97d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24R,25-Dihydroxyvitamin D3 20V, Positive-QTOF	splash10-0kml-6494000000-48fa9e19701bee349527	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24R,25-Dihydroxyvitamin D3 40V, Positive-QTOF	splash10-066u-4961000000-5fb8b17537725cdef3c8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24R,25-Dihydroxyvitamin D3 10V, Negative-QTOF	splash10-014j-0006900000-7d1124e362f13b9eb696	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24R,25-Dihydroxyvitamin D3 20V, Negative-QTOF	splash10-0670-1009400000-968d45c08ce476c37406	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24R,25-Dihydroxyvitamin D3 40V, Negative-QTOF	splash10-08fr-4623900000-daa2c5a17d980b09964f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB023846

KNApSAcK ID

Not Available

Chemspider ID

4446837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283748

PDB ID

Not Available

ChEBI ID

28818

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Seki, Masao; Koizumi, Naoyuki; Morisaki, Masuo; Ikekawa, Nobuo. Synthesis of active forms of vitamin D. VI. Synthesis of (24R)- and (24S)-24,25-dihydroxyvitamin D3. Tetrahedron Letters (1975), (1), 15-18.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Boyan BD, Sylvia VL, Dean DD, Schwartz Z: 24,25-(OH)(2)D(3) regulates cartilage and bone via autocrine and endocrine mechanisms. Steroids. 2001 Mar-May;66(3-5):363-74. [PubMed:11179745 ]

Showing metabocard for 24R,25-Dihydroxyvitamin D3 (HMDB0006226)

MOL for HMDB0006226 (24R,25-Dihydroxyvitamin D3)

3D MOL for HMDB0006226 (24R,25-Dihydroxyvitamin D3)

3D SDF for HMDB0006226 (24R,25-Dihydroxyvitamin D3)

3D-SDF for HMDB0006226 (24R,25-Dihydroxyvitamin D3)

PDB for HMDB0006226 (24R,25-Dihydroxyvitamin D3)

3D PDB for HMDB0006226 (24R,25-Dihydroxyvitamin D3)

SMILES for HMDB0006226 (24R,25-Dihydroxyvitamin D3)

INCHI for HMDB0006226 (24R,25-Dihydroxyvitamin D3)

Structure for HMDB0006226 (24R,25-Dihydroxyvitamin D3)

3D Structure for HMDB0006226 (24R,25-Dihydroxyvitamin D3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra