NP-MRD: Showing NP-Card for 1β-calcitriol (NP0278675)

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Record Information

Version

2.0

Created at

2022-09-09 03:47:11 UTC

Updated at

2022-09-09 03:47:11 UTC

NP-MRD ID

NP0278675

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1β-calcitriol

Description

1Beta,25-dihydroxyvitamin d3 / 1beta,25-dihydroxycholecalciferol 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. Thus, 1beta,25-dihydroxyvitamin D3 / 1beta,25-dihydroxycholecalciferol is considered to be a secosteroid. 1β-calcitriol is found in Solanum glaucophyllum. Based on a literature review very few articles have been published on 1beta,25-dihydroxyvitamin d3 / 1beta,25-dihydroxycholecalciferol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092205472D          

 30 32  0  0  1  0            999 V2000
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4782   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091   -2.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  6  0  0  0
M  END

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    4.4742   -1.7753    1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112   -1.4841    0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252   -0.1017    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030    0.5374    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.0461    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    0.7158    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169    2.1333   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    2.9771   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    2.2859    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027    1.0005   -0.4199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2880    1.1013   -1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    0.1084    0.2163 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3665   -1.1495   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -1.2488   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    0.1486   -0.1537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9163    0.4310   -0.9908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4722    1.7458   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852   -0.6860   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614   -1.0186    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529   -0.1029    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8325    0.0850    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5589   -1.2797    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7748    0.9508    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7270    0.5520   -1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830    0.5019    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725   -0.5177   -0.2468 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0420   -0.0364    0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6312   -1.8836    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2509   -2.4826    0.2526 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2422   -3.5939    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543   -1.0677    2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -2.8013    2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    1.6073   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -1.0928    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    2.6049    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979    2.2072   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    3.3009   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    3.9224    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876    2.9717    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    2.0827    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    1.2890   -2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    0.1553   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    1.8917   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -0.0422    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -1.1298   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -1.9987   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -2.0030    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -1.5047   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    0.0865    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    0.4923   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168    2.5751   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682    1.9857    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388    1.8241   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -0.4094   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -1.6223   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585   -2.0484    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509   -1.1413    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825    0.8714    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8770   -0.6105    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4976   -1.0361   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7802   -1.7014    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8967   -1.9065   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.9830    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4892    1.0366    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8355    0.5838    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -0.0353   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    1.3708   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    0.9169    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049   -0.5354   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0492    0.6502    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0370   -1.9030    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2940   -2.5569   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838   -2.7111   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589   -4.4194    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29  2  1  0
  2  1  2  0
 10 15  1  0
  2  3  1  0
 10 12  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 16 50  1  6
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 15 49  1  1
 14 47  1  0
 14 48  1  0
 13 45  1  0
 13 46  1  0
 12 44  1  1
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
  5 34  1  0
  4 33  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  6
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
  1 31  1  0
  1 32  1  0
M  END


  Mrv1652309092205472D          

 30 32  0  0  1  0            999 V2000
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4782   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091   -2.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0278675

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25-,27-/m1/s1

> <INCHI_KEY>
GMRQFYUYWCNGIN-PEJFXWBPSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.646

> <EXACT_MASS>
416.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.57360518763376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
4.3507409966666675

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.288747760735944

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392873609845417

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2544418727034898

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.53249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       4.787   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.626  -1.532   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.877  -3.085   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.340  -2.261   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.864  -3.725   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.642  -4.046   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.673  -2.901   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.528  -1.871   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.703  -1.757   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.817  -3.932   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.788   8.470   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.122   9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.454   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.121   8.470   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.787   9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   15                                             
CONECT   11   10                                                            
CONECT   12   10    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25    3   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28    2   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
1b,25-Dihydroxyvitamin D3 / 1b,25-dihydroxycholecalciferol	Generator
1Β,25-dihydroxyvitamin D3 / 1β,25-dihydroxycholecalciferol	Generator

Chemical Formula

C₂₇H₄₄O₃

Average Mass

416.6460 Da

Monoisotopic Mass

416.32905 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25-,27-/m1/s1

InChI Key

GMRQFYUYWCNGIN-PEJFXWBPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Solanum glaucophyllum	LOTUS Database	35616633

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

Vitamin D3 and derivatives (LMST03020266 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4446830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283741

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1β-calcitriol (NP0278675)

MOL for NP0278675 (1β-calcitriol)

3D MOL for NP0278675 (1β-calcitriol)

3D SDF for NP0278675 (1β-calcitriol)

3D-SDF for NP0278675 (1β-calcitriol)

PDB for NP0278675 (1β-calcitriol)

3D PDB for NP0278675 (1β-calcitriol)

SMILES for NP0278675 (1β-calcitriol)

INCHI for NP0278675 (1β-calcitriol)

Structure for NP0278675 (1β-calcitriol)

3D Structure for NP0278675 (1β-calcitriol)