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Showing metabocard for 1,25-Dihydroxyvitamin D3-26,23-lactone (HMDB0000969)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:19:02 UTC
HMDB IDHMDB0000969
Secondary Accession Numbers
  • HMDB00969
Metabolite Identification
Common Name1,25-Dihydroxyvitamin D3-26,23-lactone
Description1,25-Dihydroxyvitamin D3-26,23-lactone (1,25(OH)2D3-26,23-lactone) is a vitamin D3 metabolite. The formation of 1,25(OH)2D3-26,23-lactone occurs in normocalcemic states and in situations in which 1,25(OH)2D3 has been administered. (PMID: 6324253 ). 1,25-dihydroxyvitamin D3 and (23S)-1,23,25-trihydroxyvitamin D3 are efficient precursors to 1,25(OH)2D3-26,23-lactone. 1,25(OH)2D3-26,23-lactone has an inhibitory action of bone resorption and the lactone ring plays a major part in its expression. (PMID: 6548386 , 1666030 ).
Structure
Data?1582752168
MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)


  Mrv0541 02231218512D          

 34 37  0  0  1  0            999 V2000
   18.2871   -3.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8136   -1.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5196   -1.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8123  -10.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703  -10.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703   -5.8139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4509   -5.5626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6703   -6.6390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9324   -6.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4509   -6.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9558   -5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7072   -4.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.6703   -4.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2414   -6.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7709   -3.8240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.2414   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5268  -10.3515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9558  -10.3515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2414  -10.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703   -9.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1029   -5.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7402   -7.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)

Download
3D SDF for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)

  Mrv0541 02231218512D          

 34 37  0  0  1  0            999 V2000
   18.2871   -3.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8136   -1.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5196   -1.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8123  -10.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703  -10.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703   -5.8139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4509   -5.5626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6703   -6.6390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9324   -6.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4509   -6.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9558   -5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7072   -4.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9558   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703   -4.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414   -5.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414   -6.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5145   -4.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1562   -4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7709   -3.8240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9558   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5559   -3.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5574   -2.7454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2414   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7732   -2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3824   -2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2414  -10.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0000969

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)C[C@H]1C[C@@](C)(O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21+,22-,23+,24+,26-,27-/m1/s1

> <INCHI_KEY>
WMYIVSWWSRCZFA-RWVJFQLJSA-N

> <FORMULA>
C27H40O5

> <MOLECULAR_WEIGHT>
444.6035

> <EXACT_MASS>
444.28757439

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.11431179848667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.981253377333335

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.397718308932088

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.496968646145163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
126.15239999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,25-lactone

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)
https://cactus.nci.nih.gov/chemical/structure/%5BH%5D%5BC@@%5D1(CC%5BC@@%5D2(...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:71})
 72 75  0  0  0  0  0  0  0  0999 V2000
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    7.6997    1.7453   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360    2.9900    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047    1.7590   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   -0.0702   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -2.0628    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -1.5214    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -0.6104    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    0.6753   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698   -0.7342   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8003    2.7007   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8035    1.2061   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4089    2.5715   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9726    1.8533    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6621    3.0578    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4319   -0.3755   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  1  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 13 52  1  0  0  0  0
 14 15  2  0  0  0  0
 14 53  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 59  1  0  0  0  0
 24 25  2  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 30  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 30 38  1  0  0  0  0
 32 33  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 33 36  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
$$$$

Download
PDB for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      34.136  -5.891   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      36.985  -3.661   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      34.570  -3.181   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      25.783 -20.093   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.118 -20.093   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      31.118 -10.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.575 -10.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.118 -12.393   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.474 -11.623   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.575 -12.862   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.784 -10.083   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.053  -8.920   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.784 -13.163   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.118  -9.313   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.451 -10.853   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.451 -12.393   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.560  -8.602   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.025  -7.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.039  -7.138   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.784 -14.703   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.504  -6.665   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.507  -5.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.451 -15.473   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.043  -4.646   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.451 -17.013   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.047  -5.128   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.117 -17.783   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.784 -17.783   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.117 -19.323   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.784 -19.323   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.451 -20.093   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.118 -17.013   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      33.792 -10.192   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      31.248 -13.618   0.000  0.00  0.00           H+0
CONECT    1   19   24                                                       
CONECT    2   22                                                            
CONECT    3   24                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6    7    8   11   14                                             
CONECT    7    6    9   12   33                                             
CONECT    8    6   10   13   34                                             
CONECT    9    7   10                                                       
CONECT   10    8    9                                                       
CONECT   11    6   15                                                       
CONECT   12    7   17   18                                                  
CONECT   13    8   16   20                                                  
CONECT   14    6                                                            
CONECT   15   11   16                                                       
CONECT   16   13   15                                                       
CONECT   17   12   19                                                       
CONECT   18   12                                                            
CONECT   19    1   17   21                                                  
CONECT   20   13   23                                                       
CONECT   21   19   22                                                       
CONECT   22    2   21   24   26                                             
CONECT   23   20   25                                                       
CONECT   24    1    3   22                                                  
CONECT   25   23   27   28                                                  
CONECT   26   22                                                            
CONECT   27   25   29                                                       
CONECT   28   25   30   32                                                  
CONECT   29    4   27   31                                                  
CONECT   30    5   28   31                                                  
CONECT   31   29   30                                                       
CONECT   32   28                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

Download
3D PDB for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)
COMPND    https://cactus.nci.nih.gov/chemical/structure/%5BH%5D%5BC@@%5D1(CC%5BC@@%5D2(... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  H   UNL     1      -2.167  -2.013  -1.377  1.00  0.00           H  
HETATM    2  C   UNL     1      -1.642  -1.145  -0.977  1.00  0.00           C  
HETATM    3  C   UNL     1      -1.098  -0.265  -2.133  1.00  0.00           C  
HETATM    4  C   UNL     1       0.453  -0.319  -2.031  1.00  0.00           C  
HETATM    5  C   UNL     1       0.697  -1.638  -1.293  1.00  0.00           C  
HETATM    6  H   UNL     1       0.545  -2.487  -1.960  1.00  0.00           H  
HETATM    7  C   UNL     1       1.998  -1.767  -0.558  1.00  0.00           C  
HETATM    8  C   UNL     1       2.106  -2.976   0.361  1.00  0.00           C  
HETATM    9  C   UNL     1       0.890  -3.067   1.280  1.00  0.00           C  
HETATM   10  C   UNL     1      -0.427  -2.920   0.500  1.00  0.00           C  
HETATM   11  C   UNL     1      -0.409  -1.584  -0.202  1.00  0.00           C  
HETATM   12  C   UNL     1      -0.028  -0.492   0.800  1.00  0.00           C  
HETATM   13  C   UNL     1       2.988  -0.886  -0.699  1.00  0.00           C  
HETATM   14  C   UNL     1       4.237  -1.063   0.045  1.00  0.00           C  
HETATM   15  C   UNL     1       5.240  -0.172  -0.098  1.00  0.00           C  
HETATM   16  C   UNL     1       6.547  -0.320   0.654  1.00  0.00           C  
HETATM   17  C   UNL     1       6.911   1.039   1.262  1.00  0.00           C  
HETATM   18  H   UNL     1       6.143   1.334   1.976  1.00  0.00           H  
HETATM   19  O   UNL     1       8.169   0.938   1.932  1.00  0.00           O  
HETATM   20  C   UNL     1       7.009   2.091   0.156  1.00  0.00           C  
HETATM   21  C   UNL     1       5.628   2.321  -0.466  1.00  0.00           C  
HETATM   22  H   UNL     1       5.708   3.037  -1.284  1.00  0.00           H  
HETATM   23  O   UNL     1       4.730   2.822   0.527  1.00  0.00           O  
HETATM   24  C   UNL     1       5.118   0.992  -1.000  1.00  0.00           C  
HETATM   25  C   UNL     1       4.584   0.887  -2.216  1.00  0.00           C  
HETATM   26  C   UNL     1      -2.574  -0.328  -0.080  1.00  0.00           C  
HETATM   27  H   UNL     1      -2.039   0.543   0.301  1.00  0.00           H  
HETATM   28  C   UNL     1      -3.042  -1.193   1.091  1.00  0.00           C  
HETATM   29  C   UNL     1      -3.787   0.134  -0.891  1.00  0.00           C  
HETATM   30  C   UNL     1      -4.655   1.054  -0.030  1.00  0.00           C  
HETATM   31  H   UNL     1      -4.054   1.873   0.365  1.00  0.00           H  
HETATM   32  C   UNL     1      -5.825   1.611  -0.866  1.00  0.00           C  
HETATM   33  C   UNL     1      -7.072   1.107  -0.103  1.00  0.00           C  
HETATM   34  C   UNL     1      -8.103   2.228   0.043  1.00  0.00           C  
HETATM   35  O   UNL     1      -7.646  -0.020  -0.767  1.00  0.00           O  
HETATM   36  C   UNL     1      -6.520   0.709   1.254  1.00  0.00           C  
HETATM   37  O   UNL     1      -7.109   0.750   2.308  1.00  0.00           O  
HETATM   38  O   UNL     1      -5.252   0.299   1.062  1.00  0.00           O  
HETATM   39  H   UNL     1      -1.424  -0.665  -3.093  1.00  0.00           H  
HETATM   40  H   UNL     1      -1.445   0.762  -2.017  1.00  0.00           H  
HETATM   41  H   UNL     1       0.904  -0.342  -3.023  1.00  0.00           H  
HETATM   42  H   UNL     1       0.831   0.523  -1.452  1.00  0.00           H  
HETATM   43  H   UNL     1       2.168  -3.881  -0.243  1.00  0.00           H  
HETATM   44  H   UNL     1       3.008  -2.886   0.967  1.00  0.00           H  
HETATM   45  H   UNL     1       0.898  -4.033   1.785  1.00  0.00           H  
HETATM   46  H   UNL     1       0.950  -2.276   2.028  1.00  0.00           H  
HETATM   47  H   UNL     1      -0.510  -3.716  -0.240  1.00  0.00           H  
HETATM   48  H   UNL     1      -1.272  -2.964   1.188  1.00  0.00           H  
HETATM   49  H   UNL     1       0.956  -0.710   1.218  1.00  0.00           H  
HETATM   50  H   UNL     1      -0.001   0.473   0.293  1.00  0.00           H  
HETATM   51  H   UNL     1      -0.764  -0.461   1.602  1.00  0.00           H  
HETATM   52  H   UNL     1       2.870  -0.042  -1.362  1.00  0.00           H  
HETATM   53  H   UNL     1       4.356  -1.908   0.708  1.00  0.00           H  
HETATM   54  H   UNL     1       6.433  -1.058   1.448  1.00  0.00           H  
HETATM   55  H   UNL     1       7.332  -0.637  -0.032  1.00  0.00           H  
HETATM   56  H   UNL     1       8.181   0.291   2.651  1.00  0.00           H  
HETATM   57  H   UNL     1       7.377   3.026   0.578  1.00  0.00           H  
HETATM   58  H   UNL     1       7.700   1.745  -0.613  1.00  0.00           H  
HETATM   59  H   UNL     1       3.836   2.990   0.200  1.00  0.00           H  
HETATM   60  H   UNL     1       4.505   1.759  -2.848  1.00  0.00           H  
HETATM   61  H   UNL     1       4.230  -0.070  -2.569  1.00  0.00           H  
HETATM   62  H   UNL     1      -3.576  -2.063   0.710  1.00  0.00           H  
HETATM   63  H   UNL     1      -2.178  -1.521   1.669  1.00  0.00           H  
HETATM   64  H   UNL     1      -3.706  -0.610   1.730  1.00  0.00           H  
HETATM   65  H   UNL     1      -3.448   0.675  -1.774  1.00  0.00           H  
HETATM   66  H   UNL     1      -4.370  -0.734  -1.198  1.00  0.00           H  
HETATM   67  H   UNL     1      -5.800   2.701  -0.886  1.00  0.00           H  
HETATM   68  H   UNL     1      -5.803   1.206  -1.878  1.00  0.00           H  
HETATM   69  H   UNL     1      -8.409   2.571  -0.945  1.00  0.00           H  
HETATM   70  H   UNL     1      -8.973   1.853   0.583  1.00  0.00           H  
HETATM   71  H   UNL     1      -7.662   3.058   0.596  1.00  0.00           H  
HETATM   72  H   UNL     1      -8.432  -0.376  -0.330  1.00  0.00           H  
CONECT    1    2                                                      
CONECT    2    1    3   11   26                                       
CONECT    3    2    4   39   40                                       
CONECT    4    3    5   41   42                                       
CONECT    5    4    6    7   11                                       
CONECT    6    5                                                      
CONECT    7    5    8   13   13                                       
CONECT    8    7    9   43   44                                       
CONECT    9    8   10   45   46                                       
CONECT   10    9   11   47   48                                       
CONECT   11   10    2    5   12                                       
CONECT   12   11   49   50   51                                       
CONECT   13    7    7   14   52                                       
CONECT   14   13   15   15   53                                       
CONECT   15   14   14   16   24                                       
CONECT   16   15   17   54   55                                       
CONECT   17   16   18   19   20                                       
CONECT   18   17                                                      
CONECT   19   17   56                                                 
CONECT   20   17   21   57   58                                       
CONECT   21   20   22   23   24                                       
CONECT   22   21                                                      
CONECT   23   21   59                                                 
CONECT   24   21   15   25   25                                       
CONECT   25   24   24   60   61                                       
CONECT   26    2   27   28   29                                       
CONECT   27   26                                                      
CONECT   28   26   62   63   64                                       
CONECT   29   26   30   65   66                                       
CONECT   30   29   31   32   38                                       
CONECT   31   30                                                      
CONECT   32   30   33   67   68                                       
CONECT   33   32   34   35   36                                       
CONECT   34   33   69   70   71                                       
CONECT   35   33   72                                                 
CONECT   36   33   37   37   38                                       
CONECT   37   36   36                                                 
CONECT   38   36   30                                                 
CONECT   39    3                                                      
CONECT   40    3                                                      
CONECT   41    4                                                      
CONECT   42    4                                                      
CONECT   43    8                                                      
CONECT   44    8                                                      
CONECT   45    9                                                      
CONECT   46    9                                                      
CONECT   47   10                                                      
CONECT   48   10                                                      
CONECT   49   12                                                      
CONECT   50   12                                                      
CONECT   51   12                                                      
CONECT   52   13                                                      
CONECT   53   14                                                      
CONECT   54   16                                                      
CONECT   55   16                                                      
CONECT   56   19                                                      
CONECT   57   20                                                      
CONECT   58   20                                                      
CONECT   59   23                                                      
CONECT   60   25                                                      
CONECT   61   25                                                      
CONECT   62   28                                                      
CONECT   63   28                                                      
CONECT   64   28                                                      
CONECT   65   29                                                      
CONECT   66   29                                                      
CONECT   67   32                                                      
CONECT   68   32                                                      
CONECT   69   34                                                      
CONECT   70   34                                                      
CONECT   71   34                                                      
CONECT   72   35                                                      
MASTER        0    0    0    0    0    0    0    0   72    0   72    0
END

Download
SMILES for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)C[C@H]1C[C@@](C)(O)C(=O)O1
Download
INCHI for HMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)
InChI=1S/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21+,22-,23+,24+,26-,27-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,25-Dihydroxycholecalciferol-26-23-lactoneHMDB
1,25-LactoneHMDB
1alpha,25-Dihydroxyvitamin D3-26,23-lactoneHMDB
23S,25R)-1a,25-Dihydroxyvitamin D3 26,23-lactoneHMDB
Calcitriol lactoneHMDB
Calcitriol-26,23-lactoneHMDB
1 alpha,25-Dihydroxyvitamin D3-26,23-lactoneHMDB
23(S),25(R)-1,25(OH)2D3-26,23-LactoneHMDB
(23S,25R)-1a,25-Dihydroxyvitamin D3 26,23-lactone / (23S,25R)-1a,25-dihydroxycholecalciferol 26,23-lactoneHMDB
(23S,25R)-1Α,25-dihydroxyvitamin D3 26,23-lactone / (23S,25R)-1α,25-dihydroxycholecalciferol 26,23-lactoneHMDB
1,25-Dihydroxyvitamin D3-26,23-lactoneMeSH
Chemical FormulaC27H40O5
Average Molecular Weight444.6035
Monoisotopic Molecular Weight444.28757439
IUPAC Name(3R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-{2-[(1Z,3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one
Traditional Name1,25-lactone
CAS Registry Number81203-50-1
SMILES
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)C[C@H]1C[C@@](C)(O)C(=O)O1
InChI Identifier
InChI=1S/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21+,22-,23+,24+,26-,27-/m1/s1
InChI KeyWMYIVSWWSRCZFA-RWVJFQLJSA-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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassVitamin D and derivatives  
Direct ParentVitamin D and derivatives  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Steroid lactone
    • 

  • Gamma butyrolactone
    • 

  • Cyclic alcohol
    • 

  • Tertiary alcohol
    • 

  • Tetrahydrofuran
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition
Route of exposure:
Biological location:
Source:
Process
Naturally occurring process:
Role
Biological role:
Industrial application:
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP3.65ALOGPS
logP2.98ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)12.5ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity126.15 m³·mol⁻¹ChemAxon
Polarizability51.11 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties
Collision Cross Sections
NameAdductTypeData SourceValueReference
DarkChem[M+H]+PredictedNot Available208.24331661259  
DarkChem[M-H]-PredictedNot Available199.80731661259  
AllCCS[M+H]+PredictedNot Available212.77232859911  
AllCCS[M-H]-PredictedNot Available211.45832859911  
Retention Indices
Underivatized
Not Available
Derivatized
DerivativeValueReference
1,25-Dihydroxyvitamin D3-26,23-lactone,1TMS,#13485.047https://arxiv.org/abs/1905.12712
1,25-Dihydroxyvitamin D3-26,23-lactone,1TMS,#23481.1123https://arxiv.org/abs/1905.12712
1,25-Dihydroxyvitamin D3-26,23-lactone,1TMS,#33662.6848https://arxiv.org/abs/1905.12712
1,25-Dihydroxyvitamin D3-26,23-lactone,2TMS,#13560.3198https://arxiv.org/abs/1905.12712
1,25-Dihydroxyvitamin D3-26,23-lactone,2TMS,#23425.1042https://arxiv.org/abs/1905.12712
1,25-Dihydroxyvitamin D3-26,23-lactone,2TMS,#33545.3647https://arxiv.org/abs/1905.12712
1,25-Dihydroxyvitamin D3-26,23-lactone,3TMS,#13497.6648https://arxiv.org/abs/1905.12712
1,25-Dihydroxyvitamin D3-26,23-lactone,1TBDMS,#13693.1792https://arxiv.org/abs/1905.12712
1,25-Dihydroxyvitamin D3-26,23-lactone,1TBDMS,#23676.4895https://arxiv.org/abs/1905.12712
1,25-Dihydroxyvitamin D3-26,23-lactone,1TBDMS,#33891.294https://arxiv.org/abs/1905.12712
1,25-Dihydroxyvitamin D3-26,23-lactone,2TBDMS,#13993.4683https://arxiv.org/abs/1905.12712
1,25-Dihydroxyvitamin D3-26,23-lactone,2TBDMS,#23837.4753https://arxiv.org/abs/1905.12712
1,25-Dihydroxyvitamin D3-26,23-lactone,2TBDMS,#33960.2502https://arxiv.org/abs/1905.12712
1,25-Dihydroxyvitamin D3-26,23-lactone,3TBDMS,#14114.574https://arxiv.org/abs/1905.12712
Spectra
GC-MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0019700000-9c2172548b380d6ca91b2017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0002-2100339000-93c90be155ad494536952017-10-06View Spectrum
LC-MS/MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Positivesplash10-056r-0006900000-d3d166deef0933737d1d2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Positivesplash10-0a6r-0628900000-cbd4e6e8feb6169622ed2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Positivesplash10-0bti-0119000000-9899d22fda1efc4d97c02017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Negativesplash10-0006-0001900000-96cd3075ec26335927e72017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Negativesplash10-004l-0002900000-127a4e586ef2392f5f682017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Negativesplash10-0a4i-1009000000-672ca7ea50dcc3be37c42017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Negativesplash10-0006-0002900000-7a06f6703a3a6864820d2021-09-09View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Negativesplash10-052f-7307900000-81146dd68ea0081306352021-09-09View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Negativesplash10-0006-2603900000-3a75708441b9663255162021-09-09View Spectrum
Biological Properties
Cellular Locations
  • Extracellular
    • 

  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022344  
KNApSAcK IDNot Available
Chemspider ID4942850  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6438368  
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceBaggiolini, Enrico G.; Uskokovic, Milan R.; Wovkulich, Peter M.  Process for the preparation of 1a,23,25-trihydroxycholecalciferol-26-oic acid 23,26-lactone.    U.S.  (1986),     10 pp. Cont.-in-part of U.S. Ser. No. 461,835, abandoned.  CODEN: USXXAM  US  4632784  A  19861230  CAN 107:59328  AN 1987:459328 
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kumar R: Metabolism of 1,25-dihydroxyvitamin D3. Physiol Rev. 1984 Apr;64(2):478-504. [PubMed:6324253  ] 
  2. Horst RL, Wovkulich PM, Baggiolini EG, Uskokovic MR, Engstrom GW, Napoli JL: (23S)-1,23,25-Trihydroxyvitamin D3: its biologic activity and role in 1 alpha,25-dihydroxyvitamin D3 26,23-lactone biosynthesis. Biochemistry. 1984 Aug 14;23(17):3973-9. [PubMed:6548386  ] 
  3. Kumegawa M, Ishizuka S, Sumitani K, Hiura K, Kawata T, Okawa M, Hakeda Y: Effects of 1 alpha, 25-dihydroxyvitamin D3-26,23-lactone and its intermediate metabolites on bone metabolism in vivo and in vitro. Contrib Nephrol. 1991;91:109-15. [PubMed:1666030  ]