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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:14:51 UTC

Update Date

2021-09-26 23:17:09 UTC

HMDB ID

HMDB0259556

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Zidovudine glucuronide

Description

Zidovudine glucuronide belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. Pyrimidine 2',3'-dideoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3. Based on a literature review a small amount of articles have been published on Zidovudine glucuronide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Zidovudine glucuronide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Zidovudine glucuronide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309122100152D          

 31 33  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -4.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -6.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -5.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -4.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287   -5.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -6.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -4.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576   -6.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -7.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -5.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -4.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -5.1657    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2263   -5.9193    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
 18 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  2  0  0  0  0
M  CHG  2  30   1  31  -1
M  END

HMDB0259556
     RDKit          3D
Zidovudine glucuronide
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.7275   -0.0083    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    0.4282   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739   -0.4472   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -0.0333   -1.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -0.8842   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278   -1.8155   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -0.8332    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -0.2315    1.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -0.9600    2.1925 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3704   -1.7800    2.7765 N   0  0  0  0  0  2  0  0  0  0  0  0
    0.7459    0.1214   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   -0.0314   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    0.2602    0.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    0.1399    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    1.3424    0.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701    1.1829    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    2.0576   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2603    2.1131   -1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376    2.8568   -1.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -0.2076   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5957   -0.2532   -0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791   -1.2806    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -2.4657    0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -0.8388    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265   -0.1844    2.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -0.1748   -1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    1.2353   -1.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725    1.6450   -2.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    2.0939   -1.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    1.7075   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382    2.5317   -0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395    0.7411    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111   -0.9841    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074   -0.1401    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -1.4374    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -1.5028   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -2.6101   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -2.3017    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -1.4126    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159    1.1469   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    0.5143   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -1.1218   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -0.1748   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    1.5193    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    2.5652   -2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -0.4563   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9737    0.5953    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3481   -1.5153    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -2.8665    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -1.7002    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    0.7825    2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456    3.0727   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 11 26  1  0
  4 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30  2  1  0
 26  5  1  0
 24 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 29 52  1  0
M  CHG  2   9   1  10  -1
M  END

  Mrv1652309122100152D          

 31 33  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -4.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -6.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -5.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -4.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287   -5.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -6.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -4.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576   -6.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -7.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -5.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -4.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -5.1657    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2263   -5.9193    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
 18 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  2  0  0  0  0
M  CHG  2  30   1  31  -1
M  END
> <DATABASE_ID>
HMDB0259556

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN(C2CC(N=[N+]=[N-])C(COC3OC(C(O)C(O)C3O)C(O)=O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N5O10/c1-5-3-21(16(28)18-13(5)25)8-2-6(19-20-17)7(30-8)4-29-15-11(24)9(22)10(23)12(31-15)14(26)27/h3,6-12,15,22-24H,2,4H2,1H3,(H,26,27)(H,18,25,28)

> <INCHI_KEY>
NFXAJWJJNLWLOV-UHFFFAOYSA-N

> <FORMULA>
C16H21N5O10

> <MOLECULAR_WEIGHT>
443.369

> <EXACT_MASS>
443.128841896

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.03919911408762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-1.7492702660000001

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.958085463163354

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2377744385808773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864932312184884

> <JCHEM_POLAR_SURFACE_AREA>
204.51999999999998

> <JCHEM_REFRACTIVITY>
93.9852

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[3-azido-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259556
     RDKit          3D
Zidovudine glucuronide
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.7275   -0.0083    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    0.4282   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739   -0.4472   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -0.0333   -1.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -0.8842   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278   -1.8155   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -0.8332    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -0.2315    1.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -0.9600    2.1925 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3704   -1.7800    2.7765 N   0  0  0  0  0  2  0  0  0  0  0  0
    0.7459    0.1214   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   -0.0314   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    0.2602    0.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    0.1399    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    1.3424    0.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701    1.1829    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    2.0576   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2603    2.1131   -1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376    2.8568   -1.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -0.2076   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5957   -0.2532   -0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791   -1.2806    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -2.4657    0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -0.8388    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265   -0.1844    2.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -0.1748   -1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    1.2353   -1.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725    1.6450   -2.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    2.0939   -1.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    1.7075   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382    2.5317   -0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395    0.7411    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111   -0.9841    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074   -0.1401    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -1.4374    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -1.5028   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -2.6101   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -2.3017    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -1.4126    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159    1.1469   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    0.5143   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -1.1218   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -0.1748   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    1.5193    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    2.5652   -2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -0.4563   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9737    0.5953    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3481   -1.5153    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -2.8665    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -1.7002    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    0.7825    2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456    3.0727   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 11 26  1  0
  4 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30  2  1  0
 26  5  1  0
 24 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 29 52  1  0
M  CHG  2   9   1  10  -1
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.246  -5.525   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.770  -6.990   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.770  -6.990   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.246  -5.525   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.675  -8.236   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.207  -8.075   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.112  -9.321   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.486 -10.727   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.391 -11.973   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.922 -11.812   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.549 -10.406   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.644  -9.160   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.080 -10.245   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.985 -11.490   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.707  -8.838   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.828 -13.058   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.764 -13.380   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.954 -10.888   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       1.675  -8.236   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       1.049  -9.643   0.000  0.00  0.00           N+1
HETATM   31  N   UNK     0       0.422 -11.049   0.000  0.00  0.00           N-1
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20                                                            
CONECT   27   19                                                            
CONECT   28   18                                                            
CONECT   29   12   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0259556
HETATM    1  C1  UNL     1       6.727  -0.008   0.789  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.618   0.428  -0.096  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.574  -0.447  -0.422  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.583  -0.033  -1.221  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.506  -0.884  -1.578  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.028  -1.816  -0.488  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.223  -0.833   0.374  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.154  -0.232   1.309  1.00  0.00           N  
HETATM    9  N3  UNL     1       2.629  -0.960   2.192  1.00  0.00           N1+
HETATM   10  N4  UNL     1       3.370  -1.780   2.776  1.00  0.00           N1-
HETATM   11  C7  UNL     1       0.746   0.121  -0.667  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.762  -0.031  -0.817  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.412   0.260   0.381  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.772   0.140   0.300  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.446   1.342   0.491  1.00  0.00           O  
HETATM   16  C10 UNL     1      -4.770   1.183   0.194  1.00  0.00           C  
HETATM   17  C11 UNL     1      -5.104   2.058  -0.965  1.00  0.00           C  
HETATM   18  O3  UNL     1      -6.260   2.113  -1.455  1.00  0.00           O  
HETATM   19  O4  UNL     1      -4.138   2.857  -1.557  1.00  0.00           O  
HETATM   20  C12 UNL     1      -5.183  -0.208  -0.168  1.00  0.00           C  
HETATM   21  O5  UNL     1      -6.596  -0.253  -0.097  1.00  0.00           O  
HETATM   22  C13 UNL     1      -4.679  -1.281   0.739  1.00  0.00           C  
HETATM   23  O6  UNL     1      -4.445  -2.466   0.005  1.00  0.00           O  
HETATM   24  C14 UNL     1      -3.346  -0.839   1.304  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.626  -0.184   2.518  1.00  0.00           O  
HETATM   26  O8  UNL     1       1.336  -0.175  -1.865  1.00  0.00           O  
HETATM   27  C15 UNL     1       3.594   1.235  -1.715  1.00  0.00           C  
HETATM   28  O9  UNL     1       2.673   1.645  -2.469  1.00  0.00           O  
HETATM   29  N5  UNL     1       4.587   2.094  -1.416  1.00  0.00           N  
HETATM   30  C16 UNL     1       5.604   1.708  -0.610  1.00  0.00           C  
HETATM   31  O10 UNL     1       6.538   2.532  -0.335  1.00  0.00           O  
HETATM   32  H1  UNL     1       7.540   0.741   0.753  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.111  -0.984   0.414  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.307  -0.140   1.813  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.636  -1.437   0.005  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.712  -1.503  -2.478  1.00  0.00           H  
HETATM   37  H6  UNL     1       1.363  -2.610  -0.888  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.829  -2.302   0.069  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.444  -1.413   0.875  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.016   1.147  -0.347  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.166   0.514  -1.675  1.00  0.00           H  
HETATM   42  H11 UNL     1      -0.942  -1.122  -1.015  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.008  -0.175  -0.755  1.00  0.00           H  
HETATM   44  H13 UNL     1      -5.449   1.519   1.023  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.707   2.565  -2.427  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.965  -0.456  -1.248  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.974   0.595   0.199  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.348  -1.515   1.588  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.581  -2.867   0.211  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.665  -1.700   1.466  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.651   0.782   2.431  1.00  0.00           H  
HETATM   52  H21 UNL     1       4.546   3.073  -1.829  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   30
CONECT    3    4   35
CONECT    4    5   27
CONECT    5    6   26   36
CONECT    6    7   37   38
CONECT    7    8   11   39
CONECT    8    9    9
CONECT    9   10   10
CONECT   11   12   26   40
CONECT   12   13   41   42
CONECT   13   14
CONECT   14   15   24   43
CONECT   15   16
CONECT   16   17   20   44
CONECT   17   18   18   19
CONECT   19   45
CONECT   20   21   22   46
CONECT   21   47
CONECT   22   23   24   48
CONECT   23   49
CONECT   24   25   50
CONECT   25   51
CONECT   27   28   28   29
CONECT   29   30   52
CONECT   30   31   31
END

HMDB0259556
     RDKit          3D
Zidovudine glucuronide
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.7275   -0.0083    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    0.4282   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739   -0.4472   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -0.0333   -1.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -0.8842   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278   -1.8155   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -0.8332    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -0.2315    1.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -0.9600    2.1925 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3704   -1.7800    2.7765 N   0  0  0  0  0  2  0  0  0  0  0  0
    0.7459    0.1214   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   -0.0314   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    0.2602    0.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    0.1399    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    1.3424    0.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701    1.1829    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    2.0576   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2603    2.1131   -1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376    2.8568   -1.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -0.2076   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5957   -0.2532   -0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791   -1.2806    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -2.4657    0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -0.8388    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265   -0.1844    2.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -0.1748   -1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    1.2353   -1.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725    1.6450   -2.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    2.0939   -1.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    1.7075   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382    2.5317   -0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395    0.7411    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111   -0.9841    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074   -0.1401    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -1.4374    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -1.5028   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -2.6101   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -2.3017    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -1.4126    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159    1.1469   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    0.5143   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -1.1218   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -0.1748   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    1.5193    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    2.5652   -2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -0.4563   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9737    0.5953    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3481   -1.5153    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -2.8665    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -1.7002    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    0.7825    2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456    3.0727   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 11 26  1  0
  4 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30  2  1  0
 26  5  1  0
 24 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 29 52  1  0
M  CHG  2   9   1  10  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-{[3-azido-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₁₆H₂₁N₅O₁₀

Average Molecular Weight

443.369

Monoisotopic Molecular Weight

443.128841896

IUPAC Name

6-{[3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[3-azido-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CN(C2CC(N=[N+]=[N-])C(COC3OC(C(O)C(O)C3O)C(O)=O)O2)C(=O)NC1=O

InChI Identifier

InChI=1S/C16H21N5O10/c1-5-3-21(16(28)18-13(5)25)8-2-6(19-20-17)7(30-8)4-29-15-11(24)9(22)10(23)12(31-15)14(26)27/h3,6-12,15,22-24H,2,4H2,1H3,(H,26,27)(H,18,25,28)

InChI Key

NFXAJWJJNLWLOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. Pyrimidine 2',3'-dideoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2',3'-dideoxyribonucleosides

Direct Parent

Pyrimidine 2',3'-dideoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2',3'-dideoxyribonucleoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyrimidone
Hydropyrimidine
Hydroxy acid
Monosaccharide
Oxane
Pyran
Pyrimidine
Vinylogous amide
Oxolane
Heteroaromatic compound
Urea
Secondary alcohol
Azo imide
Lactam
Azo compound
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Polyol
Monocarboxylic acid or derivatives
Organic salt
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organic zwitterion
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.29	ALOGPS
logP	-1.7	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	204.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.99 m³·mol⁻¹	ChemAxon
Polarizability	41.04 Å³	ChemAxon
Number of Rings	3	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+H]+	198.914	30932474
DeepCCS	[M-H]-	196.519	30932474
DeepCCS	[M-2H]-	229.473	30932474
DeepCCS	[M+Na]+	204.827	30932474
AllCCS	[M+H]+	196.8	32859911
AllCCS	[M+H-H2O]+	194.5	32859911
AllCCS	[M+NH4]+	198.8	32859911
AllCCS	[M+Na]+	199.4	32859911
AllCCS	[M-H]-	195.2	32859911
AllCCS	[M+Na-2H]-	195.0	32859911
AllCCS	[M+HCOO]-	194.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zidovudine glucuronide	CC1=CN(C2CC(N=[N+]=[N-])C(COC3OC(C(O)C(O)C3O)C(O)=O)O2)C(=O)NC1=O	5062.9	Standard polar	33892256
Zidovudine glucuronide	CC1=CN(C2CC(N=[N+]=[N-])C(COC3OC(C(O)C(O)C3O)C(O)=O)O2)C(=O)NC1=O	2390.1	Standard non polar	33892256
Zidovudine glucuronide	CC1=CN(C2CC(N=[N+]=[N-])C(COC3OC(C(O)C(O)C3O)C(O)=O)O2)C(=O)NC1=O	3909.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zidovudine glucuronide,5TMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])C(COC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3668.0	Semi standard non polar	33892256
Zidovudine glucuronide,5TMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])C(COC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3562.7	Standard non polar	33892256
Zidovudine glucuronide,5TMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])C(COC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4680.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-9458300000-d7297b3a0acbd428ddb4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zidovudine glucuronide GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3616348

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4415768

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Zidovudine glucuronide (HMDB0259556)

MOL for HMDB0259556 (Zidovudine glucuronide)

3D MOL for HMDB0259556 (Zidovudine glucuronide)

3D SDF for HMDB0259556 (Zidovudine glucuronide)

3D-SDF for HMDB0259556 (Zidovudine glucuronide)

PDB for HMDB0259556 (Zidovudine glucuronide)

3D PDB for HMDB0259556 (Zidovudine glucuronide)

SMILES for HMDB0259556 (Zidovudine glucuronide)

INCHI for HMDB0259556 (Zidovudine glucuronide)

Structure for HMDB0259556 (Zidovudine glucuronide)

3D Structure for HMDB0259556 (Zidovudine glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra