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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:12:55 UTC

Update Date

2021-09-26 23:07:50 UTC

HMDB ID

HMDB0254070

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lexacalcitol

Description

5-[2-(1-{1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl}-7a-methyl-octahydro-1H-inden-4-ylidene)ethylidene]-4-methylidenecyclohexane-1,3-diol belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review very few articles have been published on 5-[2-(1-{1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl}-7a-methyl-octahydro-1H-inden-4-ylidene)ethylidene]-4-methylidenecyclohexane-1,3-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lexacalcitol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lexacalcitol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112115132D          

 33 35  0  0  0  0            999 V2000
   -4.3912    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8877    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 16 32  1  0  0  0  0
  3 33  1  0  0  0  0
M  END

HMDB0254070
     RDKit          3D
Lexacalcitol
 81 83  0  0  0  0  0  0  0  0999 V2000
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 33 81  1  0
M  END


  Mrv1652309112115132D          

 33 35  0  0  0  0            999 V2000
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 16 32  1  0  0  0  0
  3 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254070

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3

> <INCHI_KEY>
KLZOTDOJMRMLDX-UHFFFAOYSA-N

> <FORMULA>
C29H48O4

> <MOLECULAR_WEIGHT>
460.699

> <EXACT_MASS>
460.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.659065112675364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-(1-{1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl}-7a-methyl-octahydro-1H-inden-4-ylidene)ethylidene]-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
4.355367686666668

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.820067980894645

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.248519991407232

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
137.5232

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(1-{1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl}-7a-methyl-hexahydro-1H-inden-4-ylidene)ethylidene]-4-methylidenecyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254070
     RDKit          3D
Lexacalcitol
 81 83  0  0  0  0  0  0  0  0999 V2000
   -7.0410   -1.3863   -1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0845   -0.8296   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614    0.1074   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430    0.0070   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    0.8882   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    0.7066   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -0.3895   -1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104   -0.5667   -2.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    0.5922   -2.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    0.9404   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -0.2802    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    1.5772   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.9509    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    2.5767    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674    2.0897   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    1.7892   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772    3.1119    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    1.3931   -1.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.2018   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    0.1664   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -1.1902   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4283   -1.2933    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3720   -0.3184    0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890   -1.1275    2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002   -1.2508    2.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404   -2.6811    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351   -2.7984   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016    1.1225    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2227    0.3327    1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4329   -0.7536    2.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5103   -0.1672    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2397   -1.2022    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3583   -1.3230   -0.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8039   -2.0975   -2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623   -1.1815   -2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594   -0.8067   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    1.6719    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -1.3607   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096   -0.2237   -2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -1.5348   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -0.6699   -3.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    0.2862   -2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862    1.4521   -2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -1.1070   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218   -0.6406    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -0.0945    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    2.5256   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780    2.6534    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    1.0852    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089    3.6864    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    2.3635    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    2.8776   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    1.0685    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    3.9815   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    3.2123   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    3.2125    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303   -0.6661   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    0.0592   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    0.3038    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867    0.9158   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -1.9979   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396   -1.3369   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1673    0.5509    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909   -1.9496    2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -0.1342    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651   -2.2389    3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1945   -0.4659    3.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494   -1.1035    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591   -3.4296    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082   -2.8278    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -3.2737   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -3.3884   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806   -1.7834   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2656    1.7709    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076    1.7409    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4389    0.9832    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9503   -1.5811    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1420   -0.5712    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9970    0.6996    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0385   -2.2145    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6561   -0.4171   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
  3 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 12  6  1  0
 15 10  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -8.197   7.082   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.721   5.618   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.215   5.297   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.535   3.791   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.390   2.761   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.708   4.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.250   1.728   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.197  -9.773   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.531  -9.773   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.036   0.999   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.894   6.804   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6   33                                             
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   12   17   32                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   25                                                            
CONECT   32   16                                                            
CONECT   33    3                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0254070
HETATM    1  C1  UNL     1      -7.041  -1.386  -1.914  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.085  -0.830  -0.730  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.061   0.107  -0.295  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.843   0.007  -0.779  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.730   0.888  -0.420  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.553   0.707  -0.958  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.365  -0.389  -1.922  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.010  -0.567  -2.482  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.058   0.592  -2.282  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.073   0.940  -0.837  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.094  -0.280   0.030  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.458   1.577  -0.605  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.317   1.951   0.838  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.086   2.577   0.841  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.767   2.090  -0.411  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.224   1.789  -0.213  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.877   3.112   0.222  1.00  0.00           C  
HETATM   18  O1  UNL     1       2.848   1.393  -1.367  1.00  0.00           O  
HETATM   19  C18 UNL     1       3.522   0.202  -1.317  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.630   0.166  -0.310  1.00  0.00           C  
HETATM   21  C20 UNL     1       5.299  -1.190  -0.347  1.00  0.00           C  
HETATM   22  C21 UNL     1       6.428  -1.293   0.646  1.00  0.00           C  
HETATM   23  O2  UNL     1       7.372  -0.318   0.334  1.00  0.00           O  
HETATM   24  C22 UNL     1       5.989  -1.128   2.070  1.00  0.00           C  
HETATM   25  C23 UNL     1       7.200  -1.251   2.952  1.00  0.00           C  
HETATM   26  C24 UNL     1       7.040  -2.681   0.480  1.00  0.00           C  
HETATM   27  C25 UNL     1       7.535  -2.798  -0.925  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.502   1.123   0.698  1.00  0.00           C  
HETATM   29  C27 UNL     1      -7.223   0.333   1.802  1.00  0.00           C  
HETATM   30  O3  UNL     1      -6.433  -0.754   2.105  1.00  0.00           O  
HETATM   31  C28 UNL     1      -8.510  -0.167   1.190  1.00  0.00           C  
HETATM   32  C29 UNL     1      -8.240  -1.202   0.142  1.00  0.00           C  
HETATM   33  O4  UNL     1      -9.358  -1.323  -0.704  1.00  0.00           O  
HETATM   34  H1  UNL     1      -7.804  -2.097  -2.262  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.262  -1.181  -2.622  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.659  -0.807  -1.504  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.914   1.672   0.285  1.00  0.00           H  
HETATM   38  H5  UNL     1      -2.649  -1.361  -1.425  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.110  -0.224  -2.732  1.00  0.00           H  
HETATM   40  H7  UNL     1      -0.541  -1.535  -2.172  1.00  0.00           H  
HETATM   41  H8  UNL     1      -1.098  -0.670  -3.606  1.00  0.00           H  
HETATM   42  H9  UNL     1       0.929   0.286  -2.664  1.00  0.00           H  
HETATM   43  H10 UNL     1      -0.486   1.452  -2.848  1.00  0.00           H  
HETATM   44  H11 UNL     1       0.577  -1.107  -0.528  1.00  0.00           H  
HETATM   45  H12 UNL     1      -0.922  -0.641   0.300  1.00  0.00           H  
HETATM   46  H13 UNL     1       0.688  -0.094   0.941  1.00  0.00           H  
HETATM   47  H14 UNL     1      -1.424   2.526  -1.187  1.00  0.00           H  
HETATM   48  H15 UNL     1      -2.078   2.653   1.190  1.00  0.00           H  
HETATM   49  H16 UNL     1      -1.252   1.085   1.521  1.00  0.00           H  
HETATM   50  H17 UNL     1      -0.109   3.686   0.769  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.629   2.364   1.757  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.697   2.878  -1.190  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.354   1.069   0.611  1.00  0.00           H  
HETATM   54  H21 UNL     1       2.290   3.982  -0.174  1.00  0.00           H  
HETATM   55  H22 UNL     1       3.896   3.212  -0.177  1.00  0.00           H  
HETATM   56  H23 UNL     1       2.832   3.213   1.340  1.00  0.00           H  
HETATM   57  H24 UNL     1       2.830  -0.666  -1.206  1.00  0.00           H  
HETATM   58  H25 UNL     1       3.997   0.059  -2.321  1.00  0.00           H  
HETATM   59  H26 UNL     1       4.232   0.304   0.694  1.00  0.00           H  
HETATM   60  H27 UNL     1       5.387   0.916  -0.613  1.00  0.00           H  
HETATM   61  H28 UNL     1       4.566  -1.998  -0.146  1.00  0.00           H  
HETATM   62  H29 UNL     1       5.740  -1.337  -1.353  1.00  0.00           H  
HETATM   63  H30 UNL     1       7.167   0.551   0.746  1.00  0.00           H  
HETATM   64  H31 UNL     1       5.291  -1.950   2.356  1.00  0.00           H  
HETATM   65  H32 UNL     1       5.542  -0.134   2.224  1.00  0.00           H  
HETATM   66  H33 UNL     1       7.265  -2.239   3.458  1.00  0.00           H  
HETATM   67  H34 UNL     1       7.195  -0.466   3.757  1.00  0.00           H  
HETATM   68  H35 UNL     1       8.149  -1.104   2.384  1.00  0.00           H  
HETATM   69  H36 UNL     1       6.259  -3.430   0.741  1.00  0.00           H  
HETATM   70  H37 UNL     1       7.908  -2.828   1.166  1.00  0.00           H  
HETATM   71  H38 UNL     1       6.773  -3.274  -1.592  1.00  0.00           H  
HETATM   72  H39 UNL     1       8.479  -3.388  -1.016  1.00  0.00           H  
HETATM   73  H40 UNL     1       7.781  -1.783  -1.300  1.00  0.00           H  
HETATM   74  H41 UNL     1      -7.266   1.771   0.176  1.00  0.00           H  
HETATM   75  H42 UNL     1      -5.708   1.741   1.110  1.00  0.00           H  
HETATM   76  H43 UNL     1      -7.439   0.983   2.667  1.00  0.00           H  
HETATM   77  H44 UNL     1      -6.950  -1.581   2.282  1.00  0.00           H  
HETATM   78  H45 UNL     1      -9.142  -0.571   1.985  1.00  0.00           H  
HETATM   79  H46 UNL     1      -8.997   0.700   0.673  1.00  0.00           H  
HETATM   80  H47 UNL     1      -8.038  -2.215   0.543  1.00  0.00           H  
HETATM   81  H48 UNL     1      -9.656  -0.417  -1.000  1.00  0.00           H  
CONECT    1    2    2   34   35
CONECT    2    3   32
CONECT    3    4    4   28
CONECT    4    5   36
CONECT    5    6    6   37
CONECT    6    7   12
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   12   15
CONECT   11   44   45   46
CONECT   12   13   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52
CONECT   16   17   18   53
CONECT   17   54   55   56
CONECT   18   19
CONECT   19   20   57   58
CONECT   20   21   59   60
CONECT   21   22   61   62
CONECT   22   23   24   26
CONECT   23   63
CONECT   24   25   64   65
CONECT   25   66   67   68
CONECT   26   27   69   70
CONECT   27   71   72   73
CONECT   28   29   74   75
CONECT   29   30   31   76
CONECT   30   77
CONECT   31   32   78   79
CONECT   32   33   80
CONECT   33   81
END

HMDB0254070
     RDKit          3D
Lexacalcitol
 81 83  0  0  0  0  0  0  0  0999 V2000
   -7.0410   -1.3863   -1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4577    1.5772   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.9509    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3583   -1.3230   -0.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6293    2.3635    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    2.8776   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    1.0685    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    3.9815   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    3.2123   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    3.2125    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303   -0.6661   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    0.0592   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    0.3038    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867    0.9158   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -1.9979   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5420   -0.1342    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651   -2.2389    3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1945   -0.4659    3.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494   -1.1035    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591   -3.4296    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082   -2.8278    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -3.2737   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -3.3884   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806   -1.7834   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2656    1.7709    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076    1.7409    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9503   -1.5811    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6561   -0.4171   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
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  3 28  1  0
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 32  2  1  0
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  1 34  1  0
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  4 36  1  0
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  7 38  1  0
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  8 40  1  0
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  9 43  1  0
 11 44  1  0
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 29 76  1  0
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 31 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
20-Epi-22-oxa-24a-homo-26,27-dimethyl-1alpha,25-dihydroxyvitamin D3	MeSH

Chemical Formula

C₂₉H₄₈O₄

Average Molecular Weight

460.699

Monoisotopic Molecular Weight

460.355260026

IUPAC Name

5-[2-(1-{1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl}-7a-methyl-octahydro-1H-inden-4-ylidene)ethylidene]-4-methylidenecyclohexane-1,3-diol

Traditional Name

5-[2-(1-{1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl}-7a-methyl-hexahydro-1H-inden-4-ylidene)ethylidene]-4-methylidenecyclohexane-1,3-diol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3

InChI Key

KLZOTDOJMRMLDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.69	ALOGPS
logP	4.36	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.25	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	137.52 m³·mol⁻¹	ChemAxon
Polarizability	55.66 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]-	241.129	30932474
DeepCCS	[M+Na]+	216.44	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lexacalcitol	CCC(O)(CC)CCCOC(C)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C	3600.3	Standard polar	33892256
Lexacalcitol	CCC(O)(CC)CCCOC(C)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C	3358.8	Standard non polar	33892256
Lexacalcitol	CCC(O)(CC)CCCOC(C)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C	3726.8	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 - Lexacalcitol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0613-6233900000-6dc14ea748afae43d8b7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lexacalcitol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lexacalcitol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lexacalcitol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lexacalcitol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lexacalcitol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lexacalcitol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lexacalcitol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lexacalcitol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lexacalcitol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lexacalcitol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lexacalcitol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lexacalcitol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lexacalcitol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lexacalcitol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lexacalcitol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	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 - Lexacalcitol 10V, Positive-QTOF	splash10-02vl-0146900000-2c3e699b22a033dbf91f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexacalcitol 20V, Positive-QTOF	splash10-014r-0159200000-3dc581d012a88876569f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexacalcitol 40V, Positive-QTOF	splash10-000i-0962000000-129a12b19240ce3b6985	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexacalcitol 10V, Negative-QTOF	splash10-0a4i-0003900000-3a0af7108c370e14ec2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexacalcitol 20V, Negative-QTOF	splash10-0btc-2507900000-b0444bc9ccfb2bcb08ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexacalcitol 40V, Negative-QTOF	splash10-054o-6933500000-6833194366c3fa7e5967	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3674504

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4476319

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Lexacalcitol (HMDB0254070)

MOL for HMDB0254070 (Lexacalcitol)

3D MOL for HMDB0254070 (Lexacalcitol)

3D SDF for HMDB0254070 (Lexacalcitol)

3D-SDF for HMDB0254070 (Lexacalcitol)

PDB for HMDB0254070 (Lexacalcitol)

3D PDB for HMDB0254070 (Lexacalcitol)

SMILES for HMDB0254070 (Lexacalcitol)

INCHI for HMDB0254070 (Lexacalcitol)

Structure for HMDB0254070 (Lexacalcitol)

3D Structure for HMDB0254070 (Lexacalcitol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra