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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (18) Show 18 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-16 08:36:50 UTC

Update Date

2021-09-14 15:19:07 UTC

HMDB ID

HMDB0010361

Secondary Accession Numbers

HMDB10361

Metabolite Identification

Common Name

(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)

Description

(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) is a natural human metabolite of (23S)-23,25-dihdroxy-24-oxovitamine D3 generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.

Structure

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


  Mrv1652304202019172D          

 45 48  0  0  1  0            999 V2000
   18.1575   -6.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7721   -6.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2212   -5.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0556   -5.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5682   -3.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7501  -13.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1828   -3.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8357   -5.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5410   -3.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6080   -9.0474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3886   -8.7961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6080   -9.8724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8701   -9.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3886  -10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8935   -8.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6450   -8.0119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8935  -10.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6080   -8.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1791   -9.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1791   -9.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4522   -7.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0940   -7.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8935  -11.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7085   -7.0576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1791  -11.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5158   -6.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0668   -7.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4138   -5.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1791  -12.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8628   -5.0452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4646  -12.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8935  -12.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1192   -4.2611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4646  -13.5850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9265   -4.0910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4774   -4.7050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8935  -13.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1791  -13.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6080  -12.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2847   -4.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0814   -8.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6823  -10.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8105   -8.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8740   -7.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3231   -6.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  6  0  0  0
  1 28  1  0  0  0  0
  2 26  2  0  0  0  0
  3 28  1  0  0  0  0
  3 36  1  0  0  0  0
 30  4  1  6  0  0  0
 33  5  1  1  0  0  0
 34  6  1  6  0  0  0
 35  7  1  6  0  0  0
  8 40  1  0  0  0  0
  9 40  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  1  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 41  1  6  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 42  1  6  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  6  0  0  0
 17 20  1  0  0  0  0
 17 23  2  0  0  0  0
 19 20  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 37  1  0  0  0  0
 32 39  2  0  0  0  0
 33 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 36 40  1  1  0  0  0
 37 38  1  0  0  0  0
 43 27  1  0  0  0  0
 44 27  1  0  0  0  0
 45 27  1  0  0  0  0
M  END

HMDB0010361
     RDKit          3D
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)
 93 96  0  0  0  0  0  0  0  0999 V2000
    4.7620    0.3556   -2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838    0.0917   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100   -0.3798   -3.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991    0.3880   -2.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6806    0.3395   -1.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8946   -0.9973   -1.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723    0.9843   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    0.2667   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -0.2496    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -0.9885   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -1.4440    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9774   -2.1292   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -2.4306   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387   -2.3163    0.6290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2644   -1.9475    0.9238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1539   -3.0192    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462   -0.6449    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -0.4559    0.7979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6304    0.8014    0.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415    0.6750   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7907    1.3006   -0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    2.4190   -1.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3732    2.9842   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9790    2.3907    0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9686    4.1272   -1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534    2.1628   -2.5265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8001    3.2896   -3.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3874    0.9952   -2.9625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0950   -0.1921   -2.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1517    0.4814    3.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437    1.8653    2.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847    0.2276   -3.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1302   -1.4570   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492   -0.0019   -4.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0988   -1.2820   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5002    0.3050    2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452   -1.0600    3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2709   -3.4632   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0369    1.1073   -4.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4871   -0.9844   -2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    0.2958   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7635    2.4631    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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M  END


  Mrv1652304202019172D          

 45 48  0  0  1  0            999 V2000
   18.1575   -6.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7721   -6.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2212   -5.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0556   -5.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5682   -3.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7501  -13.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1828   -3.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3886   -8.7961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6080   -9.8724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8701   -9.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3886  -10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8935   -8.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6450   -8.0119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8935  -10.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6080   -8.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1791   -9.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1791   -9.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4522   -7.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0940   -7.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8935  -11.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7085   -7.0576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1791  -11.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5158   -6.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0668   -7.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4138   -5.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1791  -12.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8628   -5.0452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4646  -12.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8935  -12.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1192   -4.2611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4646  -13.5850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9265   -4.0910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4774   -4.7050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8935  -13.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1791  -13.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6080  -12.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2847   -4.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0814   -8.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6823  -10.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8105   -8.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8740   -7.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3231   -6.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  6  0  0  0
  1 28  1  0  0  0  0
  2 26  2  0  0  0  0
  3 28  1  0  0  0  0
  3 36  1  0  0  0  0
 30  4  1  6  0  0  0
 33  5  1  1  0  0  0
 34  6  1  6  0  0  0
 35  7  1  6  0  0  0
  8 40  1  0  0  0  0
  9 40  2  0  0  0  0
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 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 37  1  0  0  0  0
 32 39  2  0  0  0  0
 33 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 36 40  1  1  0  0  0
 37 38  1  0  0  0  0
 43 27  1  0  0  0  0
 44 27  1  0  0  0  0
 45 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010361

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O10/c1-17-8-11-21(34)16-20(17)10-9-19-7-6-14-33(5)22(12-13-23(19)33)18(2)15-24(29(38)32(3,4)41)42-31-27(37)25(35)26(36)28(43-31)30(39)40/h9-10,18,21-28,31,34-37,41H,1,6-8,11-16H2,2-5H3,(H,39,40)/b19-9+,20-10-/t18-,21+,22-,23+,24+,25+,26+,27-,28+,31?,33-/m1/s1

> <INCHI_KEY>
USYNZBLVOOXNSN-ARRWHRBTSA-N

> <FORMULA>
C33H50O10

> <MOLECULAR_WEIGHT>
606.7441

> <EXACT_MASS>
606.34039782

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.3019942498385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.8213431400000006

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.202528873796359

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5292527724308402

> <JCHEM_PKA_STRONGEST_BASIC>
-1.318495251376493

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
159.37269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010361
     RDKit          3D
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)
 93 96  0  0  0  0  0  0  0  0999 V2000
    4.7620    0.3556   -2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838    0.0917   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100   -0.3798   -3.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991    0.3880   -2.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6806    0.3395   -1.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8946   -0.9973   -1.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723    0.9843   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    0.2667   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -0.2496    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -0.9885   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -1.4440    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -1.2519    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -0.7425    2.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2311   -1.4508    1.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2868   -0.0609    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -2.2028    0.4856 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4720   -2.4306   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387   -2.3163    0.6290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2644   -1.9475    0.9238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1539   -3.0192    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462   -0.6449    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -0.4559    0.7979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6304    0.8014    0.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415    0.6750   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7907    1.3006   -0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    2.4190   -1.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3732    2.9842   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2534    2.1628   -2.5265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8001    3.2896   -3.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3874    0.9952   -2.9625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0950   -0.1921   -2.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    1.0262   -2.0409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6241    2.2992   -2.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -0.4542    2.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -1.4002    2.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    0.7985    2.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    1.0483    4.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1517    0.4814    3.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437    1.8653    2.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847    0.2276   -3.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    0.7316   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302   -1.4570   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492   -0.0019   -4.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1661    1.4720   -3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1096   -0.0308   -3.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6781    0.8335   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4616   -1.0994   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237    0.7537    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168    2.0562   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -0.0785    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6980   -0.5923    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -0.8413    4.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.3050    2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452   -1.0600    3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465   -2.5961    2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664    0.1767    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    0.0979   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    0.6555    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -3.2431    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -2.8384   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -1.0622   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -3.4632   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -1.7198   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -3.3503    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -2.0203    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 59  1  0
 14 60  1  0
 14 61  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  1
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  1
 21 71  1  1
 22 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  6
 26 78  1  0
 28 79  1  6
 31 80  1  0
 32 81  1  1
 33 82  1  0
 34 83  1  6
 35 84  1  0
 36 85  1  6
 37 86  1  0
 41 87  1  0
 41 88  1  0
 41 89  1  0
 42 90  1  0
 42 91  1  0
 42 92  1  0
 43 93  1  0
M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  O   UNK     0      33.894 -12.028   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      36.908 -11.393   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      35.880 -10.247   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      31.837  -9.735   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      32.794  -6.808   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      25.667 -26.129   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      35.808  -6.173   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      38.893  -9.611   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      38.343  -7.001   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      31.002 -16.888   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.459 -16.419   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.002 -18.428   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.358 -17.658   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.459 -18.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.668 -16.118   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.937 -14.956   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.668 -19.199   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.002 -15.348   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.334 -16.888   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.334 -18.428   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.444 -14.638   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.909 -13.809   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.668 -20.739   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.923 -13.174   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.334 -21.509   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.429 -12.856   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.458 -14.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.372 -10.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.334 -23.049   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.344  -9.418   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.001 -23.819   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.668 -23.819   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.823  -7.954   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.001 -25.359   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.329  -7.637   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.358  -8.783   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.668 -25.359   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.334 -26.129   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.002 -23.049   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      37.865  -8.465   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0      33.752 -16.216   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      31.140 -19.730   0.000  0.00  0.00           H+0
HETATM   43  O   UNK     0      36.980 -15.466   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      38.965 -13.685   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.936 -12.539   0.000  0.00  0.00           C+0
CONECT    1   24   28                                                       
CONECT    2   26                                                            
CONECT    3   28   36                                                       
CONECT    4   30                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7   35                                                            
CONECT    8   40                                                            
CONECT    9   40                                                            
CONECT   10   11   12   15   18                                             
CONECT   11   10   13   16   41                                             
CONECT   12   10   14   17   42                                             
CONECT   13   11   14                                                       
CONECT   14   12   13                                                       
CONECT   15   10   19                                                       
CONECT   16   11   21   22                                                  
CONECT   17   12   20   23                                                  
CONECT   18   10                                                            
CONECT   19   15   20                                                       
CONECT   20   17   19                                                       
CONECT   21   16   24                                                       
CONECT   22   16                                                            
CONECT   23   17   25                                                       
CONECT   24    1   21   26                                                  
CONECT   25   23   29                                                       
CONECT   26    2   24   27                                                  
CONECT   27   26   43   44   45                                             
CONECT   28    1    3   30                                                  
CONECT   29   25   31   32                                                  
CONECT   30    4   28   33                                                  
CONECT   31   29   34                                                       
CONECT   32   29   37   39                                                  
CONECT   33    5   30   35                                                  
CONECT   34    6   31   38                                                  
CONECT   35    7   33   36                                                  
CONECT   36    3   35   40                                                  
CONECT   37   32   38                                                       
CONECT   38   34   37                                                       
CONECT   39   32                                                            
CONECT   40    8    9   36                                                  
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   27                                                            
CONECT   44   27                                                            
CONECT   45   27                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0010361
HETATM    1  C1  UNL     1       4.762   0.356  -2.502  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.984   0.092  -2.148  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.010  -0.380  -3.162  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.299   0.388  -2.852  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.681   0.340  -1.408  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.895  -0.997  -1.067  1.00  0.00           O  
HETATM    7  C6  UNL     1       7.672   0.984  -0.482  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.377   0.267  -0.751  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.608  -0.250   0.186  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.410  -0.989  -0.144  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.629  -1.444   0.821  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.890  -1.252   2.256  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.643  -0.743   2.987  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.419  -1.543   2.635  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.231  -1.451   1.140  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.287  -0.061   0.625  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.416  -2.203   0.486  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.977  -2.129  -0.940  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.472  -2.431  -0.836  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.139  -2.316   0.629  1.00  0.00           C  
HETATM   21  C20 UNL     1      -1.264  -1.947   0.924  1.00  0.00           C  
HETATM   22  C21 UNL     1      -2.154  -3.019   0.297  1.00  0.00           C  
HETATM   23  C22 UNL     1      -1.746  -0.645   0.446  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.216  -0.456   0.798  1.00  0.00           C  
HETATM   25  O2  UNL     1      -3.630   0.801   0.290  1.00  0.00           O  
HETATM   26  C24 UNL     1      -4.641   0.675  -0.661  1.00  0.00           C  
HETATM   27  O3  UNL     1      -5.791   1.301  -0.332  1.00  0.00           O  
HETATM   28  C25 UNL     1      -6.088   2.419  -1.042  1.00  0.00           C  
HETATM   29  C26 UNL     1      -7.373   2.984  -0.574  1.00  0.00           C  
HETATM   30  O4  UNL     1      -7.979   2.391   0.360  1.00  0.00           O  
HETATM   31  O5  UNL     1      -7.969   4.127  -1.089  1.00  0.00           O  
HETATM   32  C27 UNL     1      -6.253   2.163  -2.527  1.00  0.00           C  
HETATM   33  O6  UNL     1      -5.800   3.290  -3.204  1.00  0.00           O  
HETATM   34  C28 UNL     1      -5.387   0.995  -2.962  1.00  0.00           C  
HETATM   35  O7  UNL     1      -6.095  -0.192  -2.841  1.00  0.00           O  
HETATM   36  C29 UNL     1      -4.180   1.026  -2.041  1.00  0.00           C  
HETATM   37  O8  UNL     1      -3.624   2.299  -2.152  1.00  0.00           O  
HETATM   38  C30 UNL     1      -3.411  -0.454   2.261  1.00  0.00           C  
HETATM   39  O9  UNL     1      -3.243  -1.400   2.997  1.00  0.00           O  
HETATM   40  C31 UNL     1      -3.860   0.798   2.989  1.00  0.00           C  
HETATM   41  C32 UNL     1      -2.797   1.048   4.038  1.00  0.00           C  
HETATM   42  C33 UNL     1      -5.152   0.481   3.689  1.00  0.00           C  
HETATM   43  O10 UNL     1      -4.044   1.865   2.150  1.00  0.00           O  
HETATM   44  H1  UNL     1       4.485   0.228  -3.539  1.00  0.00           H  
HETATM   45  H2  UNL     1       4.019   0.732  -1.845  1.00  0.00           H  
HETATM   46  H3  UNL     1       7.130  -1.457  -3.145  1.00  0.00           H  
HETATM   47  H4  UNL     1       6.649  -0.002  -4.139  1.00  0.00           H  
HETATM   48  H5  UNL     1       8.166   1.472  -3.116  1.00  0.00           H  
HETATM   49  H6  UNL     1       9.110  -0.031  -3.454  1.00  0.00           H  
HETATM   50  H7  UNL     1       9.678   0.833  -1.318  1.00  0.00           H  
HETATM   51  H8  UNL     1       9.462  -1.099  -0.266  1.00  0.00           H  
HETATM   52  H9  UNL     1       8.024   0.754   0.558  1.00  0.00           H  
HETATM   53  H10 UNL     1       7.617   2.056  -0.647  1.00  0.00           H  
HETATM   54  H11 UNL     1       5.950  -0.078   1.223  1.00  0.00           H  
HETATM   55  H12 UNL     1       4.099  -1.282  -1.134  1.00  0.00           H  
HETATM   56  H13 UNL     1       4.024  -2.296   2.683  1.00  0.00           H  
HETATM   57  H14 UNL     1       4.698  -0.592   2.535  1.00  0.00           H  
HETATM   58  H15 UNL     1       2.899  -0.841   4.064  1.00  0.00           H  
HETATM   59  H16 UNL     1       2.500   0.305   2.689  1.00  0.00           H  
HETATM   60  H17 UNL     1       0.545  -1.060   3.100  1.00  0.00           H  
HETATM   61  H18 UNL     1       1.546  -2.596   2.929  1.00  0.00           H  
HETATM   62  H19 UNL     1       2.366   0.177   0.365  1.00  0.00           H  
HETATM   63  H20 UNL     1       0.749   0.098  -0.318  1.00  0.00           H  
HETATM   64  H21 UNL     1       0.967   0.655   1.422  1.00  0.00           H  
HETATM   65  H22 UNL     1       2.477  -3.243   0.864  1.00  0.00           H  
HETATM   66  H23 UNL     1       2.465  -2.838  -1.609  1.00  0.00           H  
HETATM   67  H24 UNL     1       2.113  -1.062  -1.286  1.00  0.00           H  
HETATM   68  H25 UNL     1       0.271  -3.463  -1.222  1.00  0.00           H  
HETATM   69  H26 UNL     1      -0.032  -1.720  -1.485  1.00  0.00           H  
HETATM   70  H27 UNL     1       0.346  -3.350   1.051  1.00  0.00           H  
HETATM   71  H28 UNL     1      -1.398  -2.020   2.028  1.00  0.00           H  
HETATM   72  H29 UNL     1      -2.575  -2.663  -0.685  1.00  0.00           H  
HETATM   73  H30 UNL     1      -3.009  -3.269   0.959  1.00  0.00           H  
HETATM   74  H31 UNL     1      -1.570  -3.930   0.047  1.00  0.00           H  
HETATM   75  H32 UNL     1      -1.640  -0.524  -0.656  1.00  0.00           H  
HETATM   76  H33 UNL     1      -1.250   0.238   0.909  1.00  0.00           H  
HETATM   77  H34 UNL     1      -3.771  -1.269   0.338  1.00  0.00           H  
HETATM   78  H35 UNL     1      -4.847  -0.447  -0.686  1.00  0.00           H  
HETATM   79  H36 UNL     1      -5.308   3.218  -0.907  1.00  0.00           H  
HETATM   80  H37 UNL     1      -8.793   4.071  -1.648  1.00  0.00           H  
HETATM   81  H38 UNL     1      -7.322   2.033  -2.783  1.00  0.00           H  
HETATM   82  H39 UNL     1      -6.125   3.340  -4.131  1.00  0.00           H  
HETATM   83  H40 UNL     1      -5.037   1.107  -4.014  1.00  0.00           H  
HETATM   84  H41 UNL     1      -5.487  -0.984  -2.787  1.00  0.00           H  
HETATM   85  H42 UNL     1      -3.403   0.296  -2.394  1.00  0.00           H  
HETATM   86  H43 UNL     1      -3.125   2.327  -3.009  1.00  0.00           H  
HETATM   87  H44 UNL     1      -3.227   1.490   4.974  1.00  0.00           H  
HETATM   88  H45 UNL     1      -2.058   1.754   3.657  1.00  0.00           H  
HETATM   89  H46 UNL     1      -2.315   0.099   4.358  1.00  0.00           H  
HETATM   90  H47 UNL     1      -5.970   0.344   2.956  1.00  0.00           H  
HETATM   91  H48 UNL     1      -5.037  -0.390   4.360  1.00  0.00           H  
HETATM   92  H49 UNL     1      -5.398   1.338   4.348  1.00  0.00           H  
HETATM   93  H50 UNL     1      -4.764   2.463   2.522  1.00  0.00           H  
CONECT    1    2    2   44   45
CONECT    2    3    8
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6    7   50
CONECT    6   51
CONECT    7    8   52   53
CONECT    8    9    9
CONECT    9   10   54
CONECT   10   11   11   55
CONECT   11   12   17
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   17   20
CONECT   16   62   63   64
CONECT   17   18   65
CONECT   18   19   66   67
CONECT   19   20   68   69
CONECT   20   21   70
CONECT   21   22   23   71
CONECT   22   72   73   74
CONECT   23   24   75   76
CONECT   24   25   38   77
CONECT   25   26
CONECT   26   27   36   78
CONECT   27   28
CONECT   28   29   32   79
CONECT   29   30   30   31
CONECT   31   80
CONECT   32   33   34   81
CONECT   33   82
CONECT   34   35   36   83
CONECT   35   84
CONECT   36   37   85
CONECT   37   86
CONECT   38   39   39   40
CONECT   40   41   42   43
CONECT   41   87   88   89
CONECT   42   90   91   92
CONECT   43   93
END

HMDB0010361
     RDKit          3D
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)
 93 96  0  0  0  0  0  0  0  0999 V2000
    4.7620    0.3556   -2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838    0.0917   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100   -0.3798   -3.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991    0.3880   -2.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6806    0.3395   -1.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8946   -0.9973   -1.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723    0.9843   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    0.2667   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -0.2496    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -0.9885   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -1.4440    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -1.2519    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -0.7425    2.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -1.5432    2.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -1.4508    1.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2868   -0.0609    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -2.2028    0.4856 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9774   -2.1292   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -2.4306   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387   -2.3163    0.6290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2644   -1.9475    0.9238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1539   -3.0192    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462   -0.6449    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -0.4559    0.7979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6304    0.8014    0.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415    0.6750   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7907    1.3006   -0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    2.4190   -1.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3732    2.9842   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9790    2.3907    0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9686    4.1272   -1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534    2.1628   -2.5265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8001    3.2896   -3.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3874    0.9952   -2.9625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0950   -0.1921   -2.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    1.0262   -2.0409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6241    2.2992   -2.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -0.4542    2.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -1.4002    2.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    0.7985    2.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    1.0483    4.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1517    0.4814    3.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437    1.8653    2.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847    0.2276   -3.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    0.7316   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302   -1.4570   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492   -0.0019   -4.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1661    1.4720   -3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1096   -0.0308   -3.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6781    0.8335   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4616   -1.0994   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237    0.7537    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168    2.0562   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -0.0785    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -1.2820   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241   -2.2955    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -0.5923    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -0.8413    4.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.3050    2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452   -1.0600    3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465   -2.5961    2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664    0.1767    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    0.0979   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    0.6555    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -3.2431    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -2.8384   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -1.0622   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -3.4632   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -1.7198   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -3.3503    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -2.0203    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751   -2.6631   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -3.2691    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698   -3.9300    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -0.5244   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    0.2384    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711   -1.2694    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465   -0.4467   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077    3.2179   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7929    4.0711   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3224    2.0328   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1254    3.3398   -4.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369    1.1073   -4.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4871   -0.9844   -2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    0.2958   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    2.3274   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    1.4900    4.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    1.7537    3.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    0.0986    4.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696    0.3440    2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0366   -0.3904    4.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    1.3380    4.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    2.4631    2.5223 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
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 43 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(23S)-23,25-Dihdroxy-24-oxovitamine D3 23-(b-glucuronide)	Generator
(23S)-23,25-Dihdroxy-24-oxovitamine D3 23-(β-glucuronide)	Generator
(23S)-23,25-Dihdroxy-24-oxovitamine D3 23-(beta-glucuronoside)	HMDB
(23S)-23,25-Dihydroxy-24-oxocholecalciferol 23-(beta-glucuronide)	HMDB
(23S)-23,25-Dihydroxy-24-oxovitamin D3 23-(beta-glucuronide)	HMDB
(5Z,7E)-(3S,23S)-24-oxo-9,10-seco-5,7,10(19)-Cholestatriene-3,23,25-triol 23-D-glucuronide	HMDB
(5Z,7E)-(3S,23S)-24-oxo-9,10-seco-5,7,10(19)-Cholestatriene-3,23,25-triol 23-delta-glucuronide	HMDB
(23S)-23,25-Dihydroxy-24-oxovitamin D3 23-(b-glucuronide) / (23S)-23,25-dihydroxy-24-oxocholecalciferol 23-(b-glucuronide)	Generator, HMDB
(23S)-23,25-Dihydroxy-24-oxovitamin D3 23-(β-glucuronide) / (23S)-23,25-dihydroxy-24-oxocholecalciferol 23-(β-glucuronide)	Generator, HMDB

Chemical Formula

C₃₃H₅₀O₁₀

Average Molecular Weight

606.7441

Monoisotopic Molecular Weight

606.34039782

IUPAC Name

(2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

InChI Identifier

InChI=1S/C33H50O10/c1-17-8-11-21(34)16-20(17)10-9-19-7-6-14-33(5)22(12-13-23(19)33)18(2)15-24(29(38)32(3,4)41)42-31-27(37)25(35)26(36)28(43-31)30(39)40/h9-10,18,21-28,31,34-37,41H,1,6-8,11-16H2,2-5H3,(H,39,40)/b19-9+,20-10-/t18-,21+,22-,23+,24+,25+,26+,27-,28+,31?,33-/m1/s1

InChI Key

USYNZBLVOOXNSN-ARRWHRBTSA-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
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Acyloin
Hydroxy acid
Monosaccharide
Fatty acyl
Cyclic alcohol
Alpha-hydroxy ketone
Tertiary alcohol
Secondary alcohol
Ketone
Acetal
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Glucuronides (LMST05010020 )

Ontology

Not Available

Physical Properties

State

Solid

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
Water Solubility	0.082 g/L	ALOGPS
logP	2.73	ALOGPS
logP	2.82	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	159.37 m³·mol⁻¹	ChemAxon
Polarizability	66.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]-	272.803	30932474
DeepCCS	[M+Na]+	246.822	30932474
AllCCS	[M+H]+	240.9	32859911
AllCCS	[M+H-H2O]+	239.8	32859911
AllCCS	[M+NH4]+	241.8	32859911
AllCCS	[M+Na]+	242.0	32859911
AllCCS	[M-H]-	232.6	32859911
AllCCS	[M+Na-2H]-	236.5	32859911
AllCCS	[M+HCOO]-	240.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)	C[C@H](C[C@H](OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C	5348.9	Standard polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)	C[C@H](C[C@H](OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C	4384.5	Standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)	C[C@H](C[C@H](OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C	4744.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),1TMS,isomer #1	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)O	4443.3	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),1TMS,isomer #2	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=O)C(C)(C)O	4481.4	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),1TMS,isomer #3	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C(C)(C)O	4486.2	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),1TMS,isomer #4	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O	4485.9	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),1TMS,isomer #5	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C	4637.4	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),1TMS,isomer #6	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)O	4458.9	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),1TMS,isomer #7	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O	4501.9	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)O	4362.1	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #10	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C	4565.1	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #11	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O	4441.7	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #12	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C(C)(C)O	4381.9	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #13	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O	4428.5	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #14	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C	4561.4	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #15	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O	4441.6	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #16	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O	4388.4	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #17	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O[Si](C)(C)C	4564.9	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #18	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)O	4453.6	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #19	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C	4537.0	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #2	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=O)C(C)(C)O	4396.7	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #20	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4473.5	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #21	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O	4409.2	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #3	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C(C)(C)O	4385.4	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #4	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O	4395.1	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #5	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C	4530.5	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #6	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O	4399.4	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #7	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=O)C(C)(C)O	4386.3	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #8	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C(C)(C)O	4401.4	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TMS,isomer #9	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O	4416.1	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=O)C(C)(C)O	4318.8	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #10	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O	4358.3	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #11	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C	4482.6	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #12	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O	4360.1	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #13	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O[Si](C)(C)C	4499.3	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #14	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)O	4388.0	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #15	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4389.8	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #16	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C(C)(C)O	4325.3	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #17	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O	4339.5	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #18	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C	4480.3	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #19	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O	4365.5	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #2	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C(C)(C)O	4306.2	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #20	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O	4371.7	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #21	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C	4505.4	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #22	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O	4387.2	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #23	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O[Si](C)(C)C	4515.9	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #24	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)O	4410.0	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #25	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4424.1	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #26	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O	4343.1	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #27	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C	4469.5	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #28	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O	4357.1	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #29	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O[Si](C)(C)C	4527.6	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #3	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O	4323.4	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #30	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)O	4406.6	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #31	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4415.2	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #32	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O[Si](C)(C)C	4480.2	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #33	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)O	4381.5	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #34	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4438.6	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #35	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4392.8	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #4	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C	4461.5	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #5	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O	4336.8	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #6	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C(C)(C)O	4330.3	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #7	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O	4367.4	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #8	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C	4495.0	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),3TMS,isomer #9	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O	4371.2	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C(C)(C)O	4287.0	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #10	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4332.6	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #11	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O	4344.9	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #12	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C	4453.5	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #13	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O	4333.6	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #14	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O[Si](C)(C)C	4477.3	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #15	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)O	4373.3	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #16	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4368.9	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #17	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O[Si](C)(C)C	4483.1	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #18	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)O	4361.0	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #19	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4351.7	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #2	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O	4317.6	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #20	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4386.9	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #21	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O	4322.8	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #22	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C	4444.8	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #23	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O	4327.9	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #24	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O[Si](C)(C)C	4456.5	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #25	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)O	4353.8	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #26	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4362.0	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #27	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O[Si](C)(C)C	4506.8	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #28	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)O	4385.9	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #29	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4384.0	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #3	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C	4433.9	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #30	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4406.2	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #31	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O[Si](C)(C)C	4462.4	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #32	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)O	4348.0	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #33	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4346.9	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #34	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4400.1	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #35	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4374.8	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #4	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O	4315.6	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #5	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O	4304.4	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #6	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C	4419.1	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #7	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C(O[Si](C)(C)C)C(C)(C)O	4300.7	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #8	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C(C)(C)O[Si](C)(C)C	4441.8	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),4TMS,isomer #9	C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)(C)O	4333.7	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),1TBDMS,isomer #1	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)O	4714.1	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),1TBDMS,isomer #2	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C(=O)C(C)(C)O	4723.5	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),1TBDMS,isomer #3	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=O)C(C)(C)O	4722.3	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),1TBDMS,isomer #4	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O	4726.2	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),1TBDMS,isomer #5	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C(C)(C)C	4861.3	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),1TBDMS,isomer #6	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)O	4676.9	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),1TBDMS,isomer #7	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)O	4727.2	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #1	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)O	4837.7	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #10	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C(C)(C)C	5009.1	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #11	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)O	4853.8	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #12	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=O)C(C)(C)O	4826.6	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #13	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O	4875.5	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #14	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C(C)(C)C	5008.6	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #15	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)O	4861.9	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #16	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O	4832.8	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #17	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O[Si](C)(C)C(C)(C)C	5017.0	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #18	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)O	4868.4	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #19	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C(C)(C)C	4967.5	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #2	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C(=O)C(C)(C)O	4887.8	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #20	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	4913.2	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #21	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)O	4811.3	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #3	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=O)C(C)(C)O	4877.8	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #4	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O	4887.5	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #5	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)O[Si](C)(C)C(C)(C)C	5006.1	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #6	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)O	4851.8	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #7	C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C(=O)C(C)(C)O	4825.6	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #8	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=O)C(C)(C)O	4860.2	Semi standard non polar	33892256
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide),2TBDMS,isomer #9	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O	4869.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-8110090000-75fe330cad02f617821b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (1 TMS) - 70eV, Positive	splash10-01q9-4920024000-d22139e77e0bf287dc8f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-16	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 - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) 10V, Positive-QTOF	splash10-01q0-0102982000-a7052aa4b3899796d6d2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) 20V, Positive-QTOF	splash10-03e9-1306930000-2149ca3525ad91ac49d9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) 40V, Positive-QTOF	splash10-03gl-2329500000-6675b5d430caf8a23360	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) 10V, Negative-QTOF	splash10-0bti-4400897000-9629255a3160bd532ab1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) 20V, Negative-QTOF	splash10-01t9-2306890000-b7083c2ea5e67ab8cc53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) 40V, Negative-QTOF	splash10-01ti-9303700000-cb0c5266b778f839f61f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) 10V, Positive-QTOF	splash10-059i-0672897000-97f52dc1eee9de5e0619	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) 20V, Positive-QTOF	splash10-006t-0596101000-bffd279bc84e678cd120	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) 40V, Positive-QTOF	splash10-01di-0963300000-5c2aa7b350dcb314c532	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) 10V, Negative-QTOF	splash10-0a4i-0201349000-975c7128496b11709040	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) 20V, Negative-QTOF	splash10-03di-4603911000-0114e6ed9aba8da91276	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) 40V, Negative-QTOF	splash10-01tc-2104910000-ffdf33d823be3f14828a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

FDB112156

KNApSAcK ID

Not Available

Chemspider ID

7826573

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9547634

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

Not Available

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:: UGT2B28
Uniprot ID:: Q9BY64
Molecular weight:: 38742.9

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

4. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

5. UDP-glucuronosyltransferase 2B15

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Enzyme Details

6. UDP-glucuronosyltransferase 2A1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:: UGT2A1
Uniprot ID:: Q9Y4X1
Molecular weight:: 60771.605

Enzyme Details

7. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

8. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

9. UDP-glucuronosyltransferase 1-3

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT1A3
Uniprot ID:: P35503
Molecular weight:: 60337.835

Enzyme Details

10. UDP-glucuronosyltransferase 2B17

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. The major substrates of this isozyme are eugenol > 4-methylumbelliferone > dihydrotestosterone (DHT) > androstane-3-alpha,17-beta-diol (3-alpha-diol) > testosterone > androsterone (ADT).
Gene Name:: UGT2B17
Uniprot ID:: O75795
Molecular weight:: 61094.915

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Showing metabocard for (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) (HMDB0010361)

MOL for HMDB0010361 ((23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide))

3D MOL for HMDB0010361 ((23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide))

3D SDF for HMDB0010361 ((23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide))

3D-SDF for HMDB0010361 ((23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide))

PDB for HMDB0010361 ((23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide))

3D PDB for HMDB0010361 ((23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide))

SMILES for HMDB0010361 ((23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide))

INCHI for HMDB0010361 ((23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide))

Structure for HMDB0010361 ((23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide))

3D Structure for HMDB0010361 ((23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes