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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-06 22:40:39 UTC

Update Date

2021-09-26 22:50:19 UTC

HMDB ID

HMDB0242655

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol

Description

(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol 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 (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (24r)-24,25-dihydroxyvitamin d2/(24r)-24,25-dihydroxyergocalciferol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol 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


  Mrv1652309022118362D          

 31 33  0  0  0  0            999 V2000
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958    2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    2.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    2.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    1.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4990   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
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 18 19  1  0  0  0  0
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 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
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 26 27  1  0  0  0  0
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 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END

HMDB0245665
     RDKit          3D
24,25-Dihydroxy-vitamin D2
 75 77  0  0  0  0  0  0  0  0999 V2000
    7.4890   -1.1333   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431    0.0442   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7144    2.5460   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7713   -0.4088   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819   -0.0405   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -0.8439   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0015   -0.2949   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5757   -1.0761    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -1.3125    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854   -0.2117   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    0.1999    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988    1.0661   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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  4  5  1  0
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  8  9  2  3
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 31 75  1  0
M  END


  Mrv1652309022118362D          

 31 33  0  0  0  0            999 V2000
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242655

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C=CC(C)(O)C(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3

> <INCHI_KEY>
BPEQZNMKGFTMQE-UHFFFAOYSA-N

> <FORMULA>
C28H44O3

> <MOLECULAR_WEIGHT>
428.657

> <EXACT_MASS>
428.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.38130017864194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
4.654004934333335

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.942953912654453

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.413987257602603

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799187

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
132.0229

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245665
     RDKit          3D
24,25-Dihydroxy-vitamin D2
 75 77  0  0  0  0  0  0  0  0999 V2000
    7.4890   -1.1333   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431    0.0442   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417    0.9902    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0310    2.2953   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    2.5460   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7769    1.9372   -2.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    1.9513   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520    0.4750   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -0.4088   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819   -0.0405   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -0.8439   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -2.2834    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399   -3.1072    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898   -2.5214    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -1.0558    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -0.6730    2.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.2949   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425   -0.3226   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -0.1351   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -0.4292    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757   -1.0761    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -1.3125    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854   -0.2117   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    0.1999    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988    1.0661   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2432    1.9960    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734    1.8750   -1.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894    0.2907   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6437   -0.4909    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6933    1.3157   -1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2304   -0.4871   -1.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676   -1.8154   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5200   -1.4194   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424    1.0917    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1712    0.5870    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1780    3.1363    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8823    2.4109   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349    3.6140   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470    2.6127   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369    2.3652    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    2.1995   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392   -1.4502   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709    1.0362   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -2.6189   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134   -2.4856    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -4.0326   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -3.5622    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -2.8450   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -2.9875    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -0.2827    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    0.1462    2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -1.5455    2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    0.7736    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    0.4903   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -1.3327   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -0.8677   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    0.9105   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    0.6064    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635   -2.0564   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -0.4063    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199   -1.8352    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -2.0748    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    0.0961   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261   -0.0649    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2114    2.4384    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583    2.7713    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3176    1.4078    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174    2.8304   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4631   -0.2655    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5265   -1.5876   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7392   -0.2957   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6359    1.4596   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1972    2.2855   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9877    0.9972   -2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9089   -0.5905   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  8  2  1  0
 17 11  1  0
 20 15  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 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
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
M  END

HEADER    PROTEIN                                 02-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-21         0                                  
HETATM    1  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.912   5.019   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.739   3.833   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.245   4.153   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.059   2.327   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.419   5.339   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.553   2.006   0.000  0.00  0.00           O+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       6.531  -9.773   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.036   0.999   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   11                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    5                                                            
CONECT   12    2   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   12   17   31                                             
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   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   25                                                            
CONECT   31   16                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0245665
HETATM    1  C1  UNL     1       7.489  -1.133  -0.659  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.143   0.044  -0.175  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.142   0.990   0.391  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.031   2.295  -0.315  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.714   2.546  -0.978  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.777   1.937  -2.250  1.00  0.00           O  
HETATM    7  C6  UNL     1       5.534   1.951  -0.265  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.752   0.475  -0.171  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.771  -0.409  -0.092  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.382  -0.040  -0.082  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.346  -0.844  -0.006  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.556  -2.283   0.083  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.440  -3.107   0.580  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.090  -2.521   0.668  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.026  -1.056   0.805  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.194  -0.673   2.245  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.001  -0.295  -0.020  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.442  -0.323  -1.405  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.038  -0.135  -1.175  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.275  -0.429   0.291  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.576  -1.076   0.462  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.028  -1.312   1.864  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.585  -0.212  -0.212  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.642   0.200   0.432  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.699   1.066  -0.165  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.243   1.996   0.899  1.00  0.00           C  
HETATM   27  O2  UNL     1      -5.073   1.875  -1.115  1.00  0.00           O  
HETATM   28  C26 UNL     1      -6.789   0.291  -0.851  1.00  0.00           C  
HETATM   29  C27 UNL     1      -7.644  -0.491   0.105  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.693   1.316  -1.533  1.00  0.00           C  
HETATM   31  O3  UNL     1      -6.230  -0.487  -1.857  1.00  0.00           O  
HETATM   32  H1  UNL     1       6.768  -1.815  -1.068  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.520  -1.419  -0.645  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.942   1.092   1.480  1.00  0.00           H  
HETATM   35  H4  UNL     1       9.171   0.587   0.232  1.00  0.00           H  
HETATM   36  H5  UNL     1       8.178   3.136   0.423  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.882   2.411  -1.030  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.535   3.614  -1.158  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.947   2.613  -2.954  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.437   2.365   0.753  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.639   2.200  -0.905  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.039  -1.450  -0.037  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.171   1.036  -0.144  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.842  -2.619  -0.960  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.513  -2.486   0.661  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.351  -4.033  -0.070  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.786  -3.562   1.563  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.548  -2.845  -0.204  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.359  -2.987   1.596  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.213  -0.283   2.434  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.507   0.146   2.507  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.048  -1.545   2.894  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.039   0.774   0.305  1.00  0.00           H  
HETATM   54  H23 UNL     1       0.869   0.490  -2.031  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.659  -1.333  -1.862  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.548  -0.868  -1.833  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.274   0.910  -1.461  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.359   0.606   0.759  1.00  0.00           H  
HETATM   59  H28 UNL     1      -2.563  -2.056  -0.118  1.00  0.00           H  
HETATM   60  H29 UNL     1      -3.125  -0.406   2.465  1.00  0.00           H  
HETATM   61  H30 UNL     1      -4.020  -1.835   1.910  1.00  0.00           H  
HETATM   62  H31 UNL     1      -2.357  -2.075   2.365  1.00  0.00           H  
HETATM   63  H32 UNL     1      -3.466   0.096  -1.256  1.00  0.00           H  
HETATM   64  H33 UNL     1      -4.826  -0.065   1.466  1.00  0.00           H  
HETATM   65  H34 UNL     1      -7.211   2.438   0.634  1.00  0.00           H  
HETATM   66  H35 UNL     1      -5.458   2.771   1.107  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.318   1.408   1.861  1.00  0.00           H  
HETATM   68  H37 UNL     1      -5.317   2.830  -1.011  1.00  0.00           H  
HETATM   69  H38 UNL     1      -7.463  -0.265   1.157  1.00  0.00           H  
HETATM   70  H39 UNL     1      -7.526  -1.588  -0.128  1.00  0.00           H  
HETATM   71  H40 UNL     1      -8.739  -0.296  -0.067  1.00  0.00           H  
HETATM   72  H41 UNL     1      -8.636   1.460  -0.936  1.00  0.00           H  
HETATM   73  H42 UNL     1      -7.197   2.285  -1.626  1.00  0.00           H  
HETATM   74  H43 UNL     1      -7.988   0.997  -2.550  1.00  0.00           H  
HETATM   75  H44 UNL     1      -6.909  -0.590  -2.567  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3    8
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    7   38
CONECT    6   39
CONECT    7    8   40   41
CONECT    8    9    9
CONECT    9   10   42
CONECT   10   11   11   43
CONECT   11   12   17
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   17   20
CONECT   16   50   51   52
CONECT   17   18   53
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   21   58
CONECT   21   22   23   59
CONECT   22   60   61   62
CONECT   23   24   24   63
CONECT   24   25   64
CONECT   25   26   27   28
CONECT   26   65   66   67
CONECT   27   68
CONECT   28   29   30   31
CONECT   29   69   70   71
CONECT   30   72   73   74
CONECT   31   75
END

HMDB0245665
     RDKit          3D
24,25-Dihydroxy-vitamin D2
 75 77  0  0  0  0  0  0  0  0999 V2000
    7.4890   -1.1333   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431    0.0442   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417    0.9902    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0310    2.2953   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    2.5460   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7769    1.9372   -2.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    1.9513   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520    0.4750   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -0.4088   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819   -0.0405   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -0.8439   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -2.2834    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399   -3.1072    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898   -2.5214    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -1.0558    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -0.6730    2.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.2949   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425   -0.3226   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -0.1351   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -0.4292    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757   -1.0761    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -1.3125    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854   -0.2117   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    0.1999    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988    1.0661   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2432    1.9960    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734    1.8750   -1.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894    0.2907   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6437   -0.4909    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6933    1.3157   -1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2304   -0.4871   -1.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676   -1.8154   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5200   -1.4194   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424    1.0917    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1712    0.5870    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1780    3.1363    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8823    2.4109   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349    3.6140   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470    2.6127   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369    2.3652    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    2.1995   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392   -1.4502   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709    1.0362   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -2.6189   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134   -2.4856    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -4.0326   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -3.5622    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -2.8450   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -2.9875    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -0.2827    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    0.1462    2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -1.5455    2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    0.7736    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    0.4903   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -1.3327   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -0.8677   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    0.9105   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    0.6064    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635   -2.0564   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -0.4063    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199   -1.8352    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -2.0748    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    0.0961   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261   -0.0649    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2114    2.4384    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583    2.7713    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3176    1.4078    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174    2.8304   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4631   -0.2655    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5265   -1.5876   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7392   -0.2957   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6359    1.4596   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1972    2.2855   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9877    0.9972   -2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9089   -0.5905   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  8  2  1  0
 17 11  1  0
 20 15  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 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
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₃

Average Molecular Weight

428.657

Monoisotopic Molecular Weight

428.329045277

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C=CC(C)(O)C(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C

InChI Identifier

InChI=1S/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3

InChI Key

BPEQZNMKGFTMQE-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
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	5.43	ALOGPS
logP	4.65	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.41	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.02 m³·mol⁻¹	ChemAxon
Polarizability	51.38 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	233.08	30932474
DeepCCS	[M+Na]+	208.308	30932474
AllCCS	[M+H]+	209.5	32859911
AllCCS	[M+H-H2O]+	207.4	32859911
AllCCS	[M+NH4]+	211.5	32859911
AllCCS	[M+Na]+	212.0	32859911
AllCCS	[M-H]-	210.0	32859911
AllCCS	[M+Na-2H]-	212.2	32859911
AllCCS	[M+HCOO]-	214.8	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,1TMS,isomer #2	C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O)C(C)(C)O[Si](C)(C)C	3480.8	Semi standard non polar	33892256
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,1TMS,isomer #2	C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O)C(C)(C)O[Si](C)(C)C	3228.8	Standard non polar	33892256
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,1TMS,isomer #2	C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O)C(C)(C)O[Si](C)(C)C	3747.3	Standard polar	33892256
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,2TMS,isomer #1	C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O[Si](C)(C)C)C(C)(C)O	3479.6	Semi standard non polar	33892256
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,2TMS,isomer #1	C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O[Si](C)(C)C)C(C)(C)O	3301.2	Standard non polar	33892256
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,2TMS,isomer #1	C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O[Si](C)(C)C)C(C)(C)O	3684.7	Standard polar	33892256
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,3TMS,isomer #1	C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	3537.6	Semi standard non polar	33892256
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,3TMS,isomer #1	C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	3403.2	Standard non polar	33892256
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,3TMS,isomer #1	C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	3531.5	Standard polar	33892256
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,1TBDMS,isomer #1	C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)O	3723.1	Semi standard non polar	33892256
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,1TBDMS,isomer #1	C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)O	3435.4	Standard non polar	33892256
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,1TBDMS,isomer #1	C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)O	3833.6	Standard polar	33892256
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,1TBDMS,isomer #2	C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O)C(C)(C)O[Si](C)(C)C(C)(C)C	3718.5	Semi standard non polar	33892256
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,1TBDMS,isomer #2	C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O)C(C)(C)O[Si](C)(C)C(C)(C)C	3476.5	Standard non polar	33892256
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,1TBDMS,isomer #2	C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O)C(C)(C)O[Si](C)(C)C(C)(C)C	3842.8	Standard polar	33892256
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,2TBDMS,isomer #2	C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	4022.8	Semi standard non polar	33892256
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,2TBDMS,isomer #2	C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	3781.3	Standard non polar	33892256
(24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol,2TBDMS,isomer #2	C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	3775.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-9038700000-bba9f2c107a061ba4267	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol 10V, Positive-QTOF	splash10-00di-0391400000-49c1de215a1b6cd9043a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol 20V, Positive-QTOF	splash10-0v4i-0293000000-9de4cee89b02e4436b6d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol 40V, Positive-QTOF	splash10-00xr-2791000000-003cbd33a5e970024653	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol 10V, Negative-QTOF	splash10-004i-0000900000-f54d5c1bd4819367aa61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol 20V, Negative-QTOF	splash10-0ufr-4607900000-8eb9306292525065b466	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol 40V, Negative-QTOF	splash10-0udi-1139200000-32c728861287095795aa	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

21237426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73082428

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 (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol (HMDB0242655)

MOL for HMDB0242655 ((24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol)

3D MOL for HMDB0242655 ((24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol)

3D SDF for HMDB0242655 ((24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol)

3D-SDF for HMDB0242655 ((24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol)

PDB for HMDB0242655 ((24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol)

3D PDB for HMDB0242655 ((24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol)

SMILES for HMDB0242655 ((24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol)

INCHI for HMDB0242655 ((24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol)

Structure for HMDB0242655 ((24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol)

3D Structure for HMDB0242655 ((24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra