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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:36:42 UTC

Update Date

2021-09-26 22:54:05 UTC

HMDB ID

HMDB0245549

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

Description

[3,4-bis(acetyloxy)-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl acetate belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on [3,4-bis(acetyloxy)-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2r,3r,4r,5s)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate 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

  Mrv1533004241505362D          

 26 27  0  0  0  0            999 V2000
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   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
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

HMDB0245552
     RDKit          3D
2',3',5'-Tri-O-acetyluridine
 44 45  0  0  0  0  0  0  0  0999 V2000
    5.4846   -2.0867   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -1.2620   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371   -1.1071   -1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -0.6876    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    0.1061   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    0.6126    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009   -0.4212    1.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -0.8017    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -1.5592    0.9983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -2.8198    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -3.5486    1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -2.9444    2.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -3.5510    3.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710   -1.6995    2.7488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -0.9960    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    0.1724    2.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.4457   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    0.2636   -1.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    0.6029   -2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    0.4521   -3.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    1.0740   -1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    1.3918   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    2.4757    0.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876    3.8026    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    4.8261    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    4.0845   -0.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288   -3.0239    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -2.4288   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -1.5067    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.9529   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -0.4831   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    1.2293    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -1.4340   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -3.2777   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127   -4.5499    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -1.2130    3.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737    0.8586    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    1.3652   -4.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -0.4539   -4.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338    0.3413   -3.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039    1.7005   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    4.4768    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    5.8407    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    4.7805    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22  6  1  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
M  END

  Mrv1533004241505362D          

 26 27  0  0  0  0            999 V2000
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   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
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245549

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1OC(C(OC(C)=O)C1OC(C)=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)

> <INCHI_KEY>
AUFUWRKPQLGTGF-UHFFFAOYSA-N

> <FORMULA>
C15H18N2O9

> <MOLECULAR_WEIGHT>
370.314

> <EXACT_MASS>
370.101230168

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.351983560918185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4-bis(acetyloxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-1.0918659106666677

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.701298656594782

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287099696651974

> <JCHEM_POLAR_SURFACE_AREA>
137.54

> <JCHEM_REFRACTIVITY>
80.02009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uridine,3',4',6'-triacetyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245552
     RDKit          3D
2',3',5'-Tri-O-acetyluridine
 44 45  0  0  0  0  0  0  0  0999 V2000
    5.4846   -2.0867   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -1.2620   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371   -1.1071   -1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -0.6876    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    0.1061   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    0.6126    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009   -0.4212    1.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -0.8017    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -1.5592    0.9983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -2.8198    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -3.5486    1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -2.9444    2.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -3.5510    3.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710   -1.6995    2.7488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -0.9960    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    0.1724    2.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.4457   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    0.2636   -1.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    0.6029   -2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    0.4521   -3.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    1.0740   -1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    1.3918   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    2.4757    0.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876    3.8026    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    4.8261    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    4.0845   -0.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288   -3.0239    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -2.4288   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -1.5067    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.9529   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -0.4831   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    1.2293    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -1.4340   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -3.2777   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127   -4.5499    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -1.2130    3.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737    0.8586    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    1.3652   -4.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -0.4539   -4.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338    0.3413   -3.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039    1.7005   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    4.4768    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    5.8407    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    4.7805    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22  6  1  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.580  -3.215   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.342  -5.926   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.778  -7.011   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.499  -4.358   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.162  -0.757   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.553  -0.202   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.009  -5.926   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.724  -9.663   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       3.288  -8.578   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.851  -7.494   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9    6   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    8   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0245550
HETATM    1  C1  UNL     1      -1.658   5.375  -0.336  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.590   3.897  -0.592  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.841   3.516  -1.497  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.311   2.989   0.126  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.329   1.616  -0.012  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.039   0.896   0.237  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.033   1.264  -0.599  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.827   0.223  -0.811  1.00  0.00           C  
HETATM    9  N1  UNL     1       2.118   0.480  -0.203  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.236   1.411   0.783  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.474   1.613   1.322  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.545   0.900   0.877  1.00  0.00           C  
HETATM   13  O4  UNL     1       5.716   1.051   1.346  1.00  0.00           O  
HETATM   14  N2  UNL     1       4.390  -0.000  -0.087  1.00  0.00           N  
HETATM   15  C9  UNL     1       3.176  -0.224  -0.641  1.00  0.00           C  
HETATM   16  O5  UNL     1       3.055  -1.091  -1.562  1.00  0.00           O  
HETATM   17  C10 UNL     1       0.189  -1.029  -0.273  1.00  0.00           C  
HETATM   18  O6  UNL     1       0.292  -2.132  -1.111  1.00  0.00           O  
HETATM   19  C11 UNL     1       0.844  -3.344  -0.791  1.00  0.00           C  
HETATM   20  C12 UNL     1       0.935  -4.503  -1.719  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.310  -3.494   0.369  1.00  0.00           O  
HETATM   22  C13 UNL     1      -1.235  -0.575  -0.047  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.855  -1.271   0.987  1.00  0.00           O  
HETATM   24  C14 UNL     1      -2.981  -2.027   0.803  1.00  0.00           C  
HETATM   25  C15 UNL     1      -3.596  -2.744   1.940  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.478  -2.094  -0.356  1.00  0.00           O  
HETATM   27  H1  UNL     1      -2.283   5.556   0.563  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.024   5.919  -1.231  1.00  0.00           H  
HETATM   29  H3  UNL     1      -0.653   5.743  -0.112  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.750   1.271  -0.991  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.080   1.229   0.741  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.807   1.019   1.317  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.004   0.145  -1.917  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.383   1.982   1.140  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.626   2.342   2.110  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.175  -0.574  -0.465  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.621  -1.265   0.702  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.016  -5.121  -1.520  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.887  -4.216  -2.777  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.797  -5.150  -1.470  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.781  -0.729  -0.999  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.816  -3.329   2.496  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.119  -2.043   2.645  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.356  -3.481   1.616  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   30   31
CONECT    6    7   22   32
CONECT    7    8
CONECT    8    9   17   33
CONECT    9   10   15
CONECT   10   11   11   34
CONECT   11   12   35
CONECT   12   13   13   14
CONECT   14   15   36
CONECT   15   16   16
CONECT   17   18   22   37
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   38   39   40
CONECT   22   23   41
CONECT   23   24
CONECT   24   25   26   26
CONECT   25   42   43   44
END

HMDB0245552
     RDKit          3D
2',3',5'-Tri-O-acetyluridine
 44 45  0  0  0  0  0  0  0  0999 V2000
    5.4846   -2.0867   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -1.2620   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371   -1.1071   -1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -0.6876    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    0.1061   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    0.6126    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009   -0.4212    1.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -0.8017    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -1.5592    0.9983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -2.8198    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -3.5486    1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -2.9444    2.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -3.5510    3.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710   -1.6995    2.7488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -0.9960    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    0.1724    2.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.4457   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    0.2636   -1.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    0.6029   -2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    0.4521   -3.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    1.0740   -1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    1.3918   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    2.4757    0.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876    3.8026    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    4.8261    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    4.0845   -0.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288   -3.0239    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -2.4288   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -1.5067    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.9529   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -0.4831   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    1.2293    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -1.4340   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -3.2777   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127   -4.5499    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -1.2130    3.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737    0.8586    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    1.3652   -4.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -0.4539   -4.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338    0.3413   -3.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039    1.7005   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    4.4768    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    5.8407    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    4.7805    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22  6  1  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[3,4-Bis(acetyloxy)-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl acetic acid	Generator
Triacetyluridine	MeSH, HMDB, HMDB, HMDB, HMDB
2',3',5'-Tri-O-acetyluridine	MeSH, HMDB, HMDB, HMDB, HMDB
Xuriden	MeSH, HMDB, HMDB, HMDB, HMDB
Uridine triacetate	MeSH, HMDB, HMDB, HMDB, HMDB
[(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetic acid	Generator
[(2R,3R,5R)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetic acid	Generator
[(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetic acid	Generator
[(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₁₅H₁₈N₂O₉

Average Molecular Weight

370.314

Monoisotopic Molecular Weight

370.101230168

IUPAC Name

[3,4-bis(acetyloxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl acetate

Traditional Name

uridine,3',4',6'-triacetyl

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(C(OC(C)=O)C1OC(C)=O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)

InChI Key

AUFUWRKPQLGTGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Not Available

Direct Parent

Pyrimidine nucleosides

Alternative Parents

Substituents

Pyrimidine nucleoside
Glycosyl compound
N-glycosyl compound
Tricarboxylic acid or derivatives
Pyrimidone
Hydropyrimidine
Monosaccharide
Pyrimidine
Vinylogous amide
Heteroaromatic compound
Tetrahydrofuran
Urea
Carboxylic acid ester
Lactam
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
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	0.01	ALOGPS
logP	-1.1	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	137.54 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	80.02 m³·mol⁻¹	ChemAxon
Polarizability	34.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	176.955	30932474
DeepCCS	[M-H]-	174.597	30932474
DeepCCS	[M-2H]-	208.002	30932474
DeepCCS	[M+Na]+	183.613	30932474
AllCCS	[M+H]+	181.3	32859911
AllCCS	[M+H-H2O]+	178.6	32859911
AllCCS	[M+NH4]+	183.8	32859911
AllCCS	[M+Na]+	184.5	32859911
AllCCS	[M-H]-	181.8	32859911
AllCCS	[M+Na-2H]-	181.9	32859911
AllCCS	[M+HCOO]-	182.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate,1TMS,isomer #1	CC(=O)OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(OC(C)=O)C1OC(C)=O	2673.1	Semi standard non polar	33892256
[(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate,1TMS,isomer #1	CC(=O)OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(OC(C)=O)C1OC(C)=O	2610.3	Standard non polar	33892256
[(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate,1TMS,isomer #1	CC(=O)OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(OC(C)=O)C1OC(C)=O	4025.4	Standard polar	33892256
[(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate,1TBDMS,isomer #1	CC(=O)OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(OC(C)=O)C1OC(C)=O	2804.7	Semi standard non polar	33892256
[(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate,1TBDMS,isomer #1	CC(=O)OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(OC(C)=O)C1OC(C)=O	2779.4	Standard non polar	33892256
[(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate,1TBDMS,isomer #1	CC(=O)OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(OC(C)=O)C1OC(C)=O	3961.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ikl-8697000000-bf56574a7640b7fc1ae2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate 10V, Positive-QTOF	splash10-000b-0920000000-64b39dccbd9b22bafec0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate 20V, Positive-QTOF	splash10-03dj-1965000000-c6c2ef45ea0b2138e503	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate 40V, Positive-QTOF	splash10-0002-2931000000-475ba51823c690db8539	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate 10V, Negative-QTOF	splash10-014i-2494000000-03def61ef59ca8719e9b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate 20V, Negative-QTOF	splash10-0a4i-9320000000-137809882a5adf6ff49f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate 40V, Negative-QTOF	splash10-0006-9110000000-d1213e5c44b8db38be9d	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

223295

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

254731

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 [(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (HMDB0245549)

MOL for HMDB0245549 ([(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate)

3D MOL for HMDB0245549 ([(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate)

3D SDF for HMDB0245549 ([(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate)

3D-SDF for HMDB0245549 ([(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate)

PDB for HMDB0245549 ([(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate)

3D PDB for HMDB0245549 ([(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate)

SMILES for HMDB0245549 ([(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate)

INCHI for HMDB0245549 ([(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate)

Structure for HMDB0245549 ([(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate)

3D Structure for HMDB0245549 ([(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra