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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:20:06 UTC

Update Date

2021-09-26 22:51:42 UTC

HMDB ID

HMDB0244150

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1alpha,24-Dihydroxycholecalciferol

Description

5-{2-[1-(5-hydroxy-6-methylheptan-2-yl)-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-(5-hydroxy-6-methylheptan-2-yl)-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 ). 1alpha,24-dihydroxycholecalciferol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1alpha,24-Dihydroxycholecalciferol 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


  Mrv1652309102123202D          

 30 32  0  0  0  0            999 V2000
   -4.8525   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -2.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -2.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -2.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060   -2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580   -2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650   -2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170   -3.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621   -4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -3.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   -3.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002   -5.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -3.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 22 28  1  0  0  0  0
 13 29  1  0  0  0  0
  4 30  1  0  0  0  0
M  END

HMDB0258671
     RDKit          3D
Tacalcitol
 74 76  0  0  0  0  0  0  0  0999 V2000
   -3.1300    2.8428   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533    2.3642   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    0.9841   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051    0.3969   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0931   -1.5687    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -2.9612    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3129   -1.5919    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -1.3286    2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5925   -0.4775    1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -1.4994    2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    0.1534    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0459   -1.2879   -1.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    0.9465   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238    1.2328   -2.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    2.2160   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423    0.3054   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150    1.3490   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4693    2.0168    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3015   -1.1929    2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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  3  4  2  3
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  5  6  2  3
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 29  2  1  0
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  9 40  1  0
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 30 74  1  0
M  END


  Mrv1652309102123202D          

 30 32  0  0  0  0            999 V2000
   -4.8525   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -2.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -2.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 28  1  0  0  0  0
 13 29  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244150

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3

> <INCHI_KEY>
BJYLYJCXYAMOFT-UHFFFAOYSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.646

> <EXACT_MASS>
416.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.523833406946025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
4.513090884666667

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.288747760735948

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392873609845417

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1458764899557465

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.28889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258671
     RDKit          3D
Tacalcitol
 74 76  0  0  0  0  0  0  0  0999 V2000
   -3.1300    2.8428   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533    2.3642   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    0.9841   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051    0.3969   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -0.9700    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -1.5687    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -2.9612    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -3.6693    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.0674    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -1.5919    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -1.3286    2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331   -0.8850    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -0.7342   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    0.0813   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -0.9756    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -0.4775    1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -1.4994    2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    0.1534    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663   -0.8041   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075   -0.2761   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459   -1.2879   -1.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    0.9465   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238    1.2328   -2.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    2.2160   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423    0.3054   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150    1.3490   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4693    2.0168    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6581    2.3912   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671    3.2584   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5623    3.8683    0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    3.8662   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.1800   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    0.9401   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369   -1.5171    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -3.0404    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -3.4152    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -4.7461    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -3.5693   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -3.3132    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -3.5762    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -2.2006    3.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -0.4702    3.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -1.0213    2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    0.1338    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -1.6955   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -0.1945   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    0.9240    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    0.3451   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -1.7436    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.4180    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015   -1.1929    2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -2.4810    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -1.6774    3.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388    0.5817    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    0.9904    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.1437   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -1.7901    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3645   -0.0729   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881   -1.9345   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.7562   -2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831    1.3566   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041    0.4102   -3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    2.1619   -3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    3.0354   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233    2.2263    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    2.6470   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8533   -0.1545   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7353   -0.4214    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7066    0.9114   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0569    1.6470    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5977    2.9355   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186    1.8300   -2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3201    4.0188   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0484    4.7458   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  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
 12  6  1  0
 15 10  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  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
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.058  -3.129   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.724  -2.359   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.724  -0.819   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.391  -3.129   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.057  -2.359   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.723  -3.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.390  -2.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.390  -0.819   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.056  -3.129   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.895  -4.660   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.611  -4.981   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.381  -3.647   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.351  -2.502   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.827  -1.038   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.333  -0.718   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.364  -1.862   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.888  -3.327   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.918  -4.471   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.424  -4.151   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.455  -5.295   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.961  -4.975   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.992  -6.120   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.516  -7.584   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.010  -7.904   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.979  -6.760   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.473  -7.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.534  -9.369   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.498  -5.799   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.794  -1.472   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.391  -4.669   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    9   14   29                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   22                                                            
CONECT   29   13                                                            
CONECT   30    4                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0258671
HETATM    1  C1  UNL     1      -3.130   2.843  -1.689  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.253   2.364  -1.203  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.300   0.984  -0.696  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.205   0.397  -0.275  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.205  -0.970   0.227  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.093  -1.569   0.641  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.196  -2.961   1.137  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.952  -3.669   0.623  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.319  -3.067   1.085  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.313  -1.592   1.336  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.090  -1.329   2.774  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.833  -0.885   0.584  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.190  -0.734  -0.777  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.029   0.081  -0.257  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.535  -0.976   0.726  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.592  -0.478   1.612  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.248  -1.499   2.499  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.738   0.153   0.780  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.366  -0.804  -0.147  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.507  -0.276  -0.929  1.00  0.00           C  
HETATM   21  O1  UNL     1       6.046  -1.288  -1.778  1.00  0.00           O  
HETATM   22  C21 UNL     1       5.281   0.946  -1.742  1.00  0.00           C  
HETATM   23  C22 UNL     1       6.624   1.233  -2.524  1.00  0.00           C  
HETATM   24  C23 UNL     1       4.985   2.216  -1.017  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.642   0.305  -0.666  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.715   1.349  -0.402  1.00  0.00           C  
HETATM   27  O2  UNL     1      -6.469   2.017   0.803  1.00  0.00           O  
HETATM   28  C26 UNL     1      -6.658   2.391  -1.520  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.467   3.258  -1.194  1.00  0.00           C  
HETATM   30  O3  UNL     1      -5.562   3.868   0.041  1.00  0.00           O  
HETATM   31  H1  UNL     1      -3.017   3.866  -2.089  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.254   2.180  -1.710  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.278   0.940  -0.264  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.137  -1.517   0.258  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.228  -3.040   2.224  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.111  -3.415   0.681  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.057  -4.746   0.853  1.00  0.00           H  
HETATM   38  H8  UNL     1      -1.016  -3.569  -0.493  1.00  0.00           H  
HETATM   39  H9  UNL     1       1.106  -3.313   0.342  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.605  -3.576   2.031  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.245  -2.201   3.437  1.00  0.00           H  
HETATM   42  H12 UNL     1       0.706  -0.470   3.171  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.958  -1.021   2.936  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.854   0.134   1.055  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.242  -1.696  -1.126  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.741  -0.194  -1.525  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.550   0.924   0.292  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.721   0.345  -1.038  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.020  -1.744   0.040  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.253   0.418   2.234  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.301  -1.193   2.771  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.263  -2.481   1.977  1.00  0.00           H  
HETATM   53  H23 UNL     1       2.744  -1.677   3.461  1.00  0.00           H  
HETATM   54  H24 UNL     1       4.439   0.582   1.515  1.00  0.00           H  
HETATM   55  H25 UNL     1       3.303   0.990   0.193  1.00  0.00           H  
HETATM   56  H26 UNL     1       3.608  -1.144  -0.942  1.00  0.00           H  
HETATM   57  H27 UNL     1       4.611  -1.790   0.345  1.00  0.00           H  
HETATM   58  H28 UNL     1       6.364  -0.073  -0.230  1.00  0.00           H  
HETATM   59  H29 UNL     1       6.488  -1.935  -1.152  1.00  0.00           H  
HETATM   60  H30 UNL     1       4.503   0.756  -2.498  1.00  0.00           H  
HETATM   61  H31 UNL     1       7.383   1.357  -1.734  1.00  0.00           H  
HETATM   62  H32 UNL     1       6.804   0.410  -3.226  1.00  0.00           H  
HETATM   63  H33 UNL     1       6.483   2.162  -3.104  1.00  0.00           H  
HETATM   64  H34 UNL     1       5.657   3.035  -1.461  1.00  0.00           H  
HETATM   65  H35 UNL     1       5.223   2.226   0.042  1.00  0.00           H  
HETATM   66  H36 UNL     1       3.962   2.647  -1.246  1.00  0.00           H  
HETATM   67  H37 UNL     1      -5.853  -0.154  -1.636  1.00  0.00           H  
HETATM   68  H38 UNL     1      -5.735  -0.421   0.165  1.00  0.00           H  
HETATM   69  H39 UNL     1      -7.707   0.911  -0.392  1.00  0.00           H  
HETATM   70  H40 UNL     1      -7.057   1.647   1.516  1.00  0.00           H  
HETATM   71  H41 UNL     1      -7.598   2.936  -1.642  1.00  0.00           H  
HETATM   72  H42 UNL     1      -6.419   1.830  -2.452  1.00  0.00           H  
HETATM   73  H43 UNL     1      -5.320   4.019  -1.995  1.00  0.00           H  
HETATM   74  H44 UNL     1      -6.048   4.746  -0.068  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3   29
CONECT    3    4    4   25
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   12
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   12   15
CONECT   11   41   42   43
CONECT   12   13   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49
CONECT   16   17   18   50
CONECT   17   51   52   53
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   21   22   58
CONECT   21   59
CONECT   22   23   24   60
CONECT   23   61   62   63
CONECT   24   64   65   66
CONECT   25   26   67   68
CONECT   26   27   28   69
CONECT   27   70
CONECT   28   29   71   72
CONECT   29   30   73
CONECT   30   74
END

HMDB0258671
     RDKit          3D
Tacalcitol
 74 76  0  0  0  0  0  0  0  0999 V2000
   -3.1300    2.8428   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533    2.3642   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    0.9841   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051    0.3969   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -0.9700    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -1.5687    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -2.9612    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -3.6693    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.0674    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -1.5919    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -1.3286    2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331   -0.8850    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -0.7342   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    0.0813   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -0.9756    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -0.4775    1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -1.4994    2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    0.1534    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663   -0.8041   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075   -0.2761   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459   -1.2879   -1.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    0.9465   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238    1.2328   -2.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    2.2160   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423    0.3054   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150    1.3490   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4693    2.0168    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6581    2.3912   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671    3.2584   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5623    3.8683    0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    3.8662   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.1800   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    0.9401   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369   -1.5171    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -3.0404    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -3.4152    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -4.7461    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -3.5693   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -3.3132    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -3.5762    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -2.2006    3.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -0.4702    3.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -1.0213    2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    0.1338    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -1.6955   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -0.1945   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    0.9240    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    0.3451   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -1.7436    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.4180    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015   -1.1929    2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -2.4810    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -1.6774    3.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388    0.5817    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    0.9904    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.1437   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -1.7901    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3645   -0.0729   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881   -1.9345   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.7562   -2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831    1.3566   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041    0.4102   -3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    2.1619   -3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    3.0354   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233    2.2263    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    2.6470   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8533   -0.1545   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7353   -0.4214    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7066    0.9114   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0569    1.6470    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5977    2.9355   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186    1.8300   -2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3201    4.0188   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0484    4.7458   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  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
 12  6  1  0
 15 10  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  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
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1a,24-Dihydroxycholecalciferol	Generator
1Α,24-dihydroxycholecalciferol	Generator

Chemical Formula

C₂₇H₄₄O₃

Average Molecular Weight

416.646

Monoisotopic Molecular Weight

416.329045277

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3

InChI Key

BJYLYJCXYAMOFT-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
Cyclic alcohol
Secondary alcohol
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	5.36	ALOGPS
logP	4.51	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.39	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	126.29 m³·mol⁻¹	ChemAxon
Polarizability	50.52 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]-	233.343	30932474
DeepCCS	[M+Na]+	208.696	30932474
AllCCS	[M+H]+	209.2	32859911
AllCCS	[M+H-H2O]+	207.0	32859911
AllCCS	[M+NH4]+	211.2	32859911
AllCCS	[M+Na]+	211.7	32859911
AllCCS	[M-H]-	206.6	32859911
AllCCS	[M+Na-2H]-	208.6	32859911
AllCCS	[M+HCOO]-	211.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1alpha,24-Dihydroxycholecalciferol,1TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C)C(C)C)CC(O)CC1O	3486.1	Semi standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,1TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C)C(C)C)CC(O)CC1O	3285.4	Standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,1TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C)C(C)C)CC(O)CC1O	3765.8	Standard polar	33892256
1alpha,24-Dihydroxycholecalciferol,1TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O[Si](C)(C)C)CC1O	3486.2	Semi standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,1TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O[Si](C)(C)C)CC1O	3264.9	Standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,1TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O[Si](C)(C)C)CC1O	3812.0	Standard polar	33892256
1alpha,24-Dihydroxycholecalciferol,1TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O)CC1O[Si](C)(C)C	3503.5	Semi standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,1TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O)CC1O[Si](C)(C)C	3259.7	Standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,1TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O)CC1O[Si](C)(C)C	3796.3	Standard polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C)C(C)C)CC(O[Si](C)(C)C)CC1O	3466.1	Semi standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C)C(C)C)CC(O[Si](C)(C)C)CC1O	3367.0	Standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C)C(C)C)CC(O[Si](C)(C)C)CC1O	3692.5	Standard polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C)C(C)C)CC(O)CC1O[Si](C)(C)C	3465.9	Semi standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C)C(C)C)CC(O)CC1O[Si](C)(C)C	3373.7	Standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C)C(C)C)CC(O)CC1O[Si](C)(C)C	3677.9	Standard polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3469.5	Semi standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3338.7	Standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3735.7	Standard polar	33892256
1alpha,24-Dihydroxycholecalciferol,3TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C)C(C)C)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3408.9	Semi standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,3TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C)C(C)C)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3428.8	Standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,3TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C)C(C)C)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3568.7	Standard polar	33892256
1alpha,24-Dihydroxycholecalciferol,1TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)C)CC(O)CC1O	3729.9	Semi standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,1TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)C)CC(O)CC1O	3524.1	Standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,1TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)C)CC(O)CC1O	3885.3	Standard polar	33892256
1alpha,24-Dihydroxycholecalciferol,1TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	3709.8	Semi standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,1TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	3501.3	Standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,1TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	3931.5	Standard polar	33892256
1alpha,24-Dihydroxycholecalciferol,1TBDMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O)CC1O[Si](C)(C)C(C)(C)C	3722.9	Semi standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,1TBDMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O)CC1O[Si](C)(C)C(C)(C)C	3510.0	Standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,1TBDMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O)CC1O[Si](C)(C)C(C)(C)C	3919.4	Standard polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	3940.9	Semi standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	3847.0	Standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	3873.2	Standard polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)C)CC(O)CC1O[Si](C)(C)C(C)(C)C	3923.4	Semi standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)C)CC(O)CC1O[Si](C)(C)C(C)(C)C	3865.3	Standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)C)CC(O)CC1O[Si](C)(C)C(C)(C)C	3859.3	Standard polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TBDMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3908.3	Semi standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TBDMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3825.1	Standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,2TBDMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3921.4	Standard polar	33892256
1alpha,24-Dihydroxycholecalciferol,3TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4103.3	Semi standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,3TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4115.8	Standard non polar	33892256
1alpha,24-Dihydroxycholecalciferol,3TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3751.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1alpha,24-Dihydroxycholecalciferol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-2019100000-4982d34a9e4969d702b9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1alpha,24-Dihydroxycholecalciferol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1alpha,24-Dihydroxycholecalciferol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,24-Dihydroxycholecalciferol 10V, Negative-QTOF	splash10-014i-0002900000-6817ff69d3283c7e3264	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,24-Dihydroxycholecalciferol 20V, Negative-QTOF	splash10-01ba-4608900000-30823d5e1ef6376c435e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,24-Dihydroxycholecalciferol 40V, Negative-QTOF	splash10-00b9-0619100000-4ba64d97f67e6d5c73d1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,24-Dihydroxycholecalciferol 10V, Positive-QTOF	splash10-001j-0119100000-1113e270ec6709feac54	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,24-Dihydroxycholecalciferol 20V, Positive-QTOF	splash10-07j9-1479000000-b7cd3c4f3b5961b7f5f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1alpha,24-Dihydroxycholecalciferol 40V, Positive-QTOF	splash10-02ga-2971000000-56b5163b9d58169b38d7	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

21234194

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53686035

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 1alpha,24-Dihydroxycholecalciferol (HMDB0244150)

MOL for HMDB0244150 (1alpha,24-Dihydroxycholecalciferol)

3D MOL for HMDB0244150 (1alpha,24-Dihydroxycholecalciferol)

3D SDF for HMDB0244150 (1alpha,24-Dihydroxycholecalciferol)

3D-SDF for HMDB0244150 (1alpha,24-Dihydroxycholecalciferol)

PDB for HMDB0244150 (1alpha,24-Dihydroxycholecalciferol)

3D PDB for HMDB0244150 (1alpha,24-Dihydroxycholecalciferol)

SMILES for HMDB0244150 (1alpha,24-Dihydroxycholecalciferol)

INCHI for HMDB0244150 (1alpha,24-Dihydroxycholecalciferol)

Structure for HMDB0244150 (1alpha,24-Dihydroxycholecalciferol)

3D Structure for HMDB0244150 (1alpha,24-Dihydroxycholecalciferol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra