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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:48:08 UTC

Update Date

2021-09-26 23:08:28 UTC

HMDB ID

HMDB0254469

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mericitabine

Description

Mericitabine belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2. Based on a literature review a significant number of articles have been published on Mericitabine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mericitabine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mericitabine 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

  Mrv1652309112115482D          

 28 29  0  0  0  0            999 V2000
    0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -5.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -4.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047   -4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979   -3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -4.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -3.9918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718   -4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869   -4.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664   -4.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4923   -4.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202   -2.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -2.6992    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -2.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0257081
     RDKit          3D
RG 7128;R-7128;psi 6130 diisobutyrate
 54 55  0  0  0  0  0  0  0  0999 V2000
    5.8847   -1.2377   -1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7879   -0.4732   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218    1.0031   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.9250   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -1.8227   -1.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -0.3876   -0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086   -0.7943   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    0.0003   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    1.3711   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    1.9800   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    2.6307    1.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    2.5060    1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    3.1103    2.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    3.8805    3.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    4.5374    4.7708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    3.9736    2.8486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    3.3807    1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    3.5356    1.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001    0.9146   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    1.2928   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    0.5419    1.2549 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -0.2009   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -1.4491   -0.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -2.3041   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -1.9061   -2.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652   -3.6292   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103   -3.5502   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -4.5882   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7874   -2.3277   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8770   -0.8568   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523   -1.0403   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -0.6224    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976    1.0486   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    1.5846   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797    1.3760   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -1.8723   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280   -0.5708   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -0.1527    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    2.7433   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    1.8883    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    2.9699    3.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    5.4186    5.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580    4.1190    5.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360    2.1852   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174    1.3711    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077    0.4334   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    0.1228   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763   -4.0782   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283   -2.6266    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558   -3.4259   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -4.4672    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -4.7782   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -5.5669   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -4.2652    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 22  8  1  0
 17 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
M  END

  Mrv1652309112115482D          

 28 29  0  0  0  0            999 V2000
    0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -5.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -4.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047   -4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979   -3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -4.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -3.9918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718   -4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869   -4.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664   -4.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4923   -4.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202   -2.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -2.6992    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -2.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254469

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)OCC1OC(N2C=CC(N)=NC2=O)C(C)(F)C1OC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25)

> <INCHI_KEY>
MLESJYFEMSJZLZ-UHFFFAOYSA-N

> <FORMULA>
C18H26FN3O6

> <MOLECULAR_WEIGHT>
399.419

> <EXACT_MASS>
399.180563732

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.62620240871217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-fluoro-4-methyl-3-[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.7434462293333317

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.216979849202144

> <JCHEM_PKA_STRONGEST_BASIC>
-0.27535080250403887

> <JCHEM_POLAR_SURFACE_AREA>
120.52000000000001

> <JCHEM_REFRACTIVITY>
94.19669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257081
     RDKit          3D
RG 7128;R-7128;psi 6130 diisobutyrate
 54 55  0  0  0  0  0  0  0  0999 V2000
    5.8847   -1.2377   -1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7879   -0.4732   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218    1.0031   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.9250   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -1.8227   -1.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -0.3876   -0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086   -0.7943   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    0.0003   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    1.3711   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    1.9800   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    2.6307    1.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    2.5060    1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    3.1103    2.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    3.8805    3.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    4.5374    4.7708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    3.9736    2.8486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    3.3807    1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    3.5356    1.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001    0.9146   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    1.2928   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    0.5419    1.2549 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -0.2009   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -1.4491   -0.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -2.3041   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -1.9061   -2.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652   -3.6292   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103   -3.5502   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -4.5882   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7874   -2.3277   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8770   -0.8568   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523   -1.0403   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -0.6224    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976    1.0486   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    1.5846   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797    1.3760   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -1.8723   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280   -0.5708   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -0.1527    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    2.7433   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    1.8883    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    2.9699    3.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    5.4186    5.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580    4.1190    5.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360    2.1852   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174    1.3711    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077    0.4334   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    0.1228   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763   -4.0782   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283   -2.6266    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558   -3.4259   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -4.4672    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -4.7782   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -5.5669   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -4.2652    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 22  8  1  0
 17 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.620  -8.578   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.954  -7.808   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.954  -6.268   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.288 -10.118   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.621  -7.808   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.955  -8.578   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.289  -7.808   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.450  -6.277   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.956  -5.957   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.726  -7.290   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.696  -8.435   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      11.258  -7.451   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.163  -6.205   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.694  -6.366   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.321  -7.773   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      13.416  -9.019   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      11.884  -8.858   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.979 -10.104   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      15.852  -7.934   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.811  -4.424   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0      10.192  -5.039   0.000  0.00  0.00           F+0
HETATM   23  O   UNK     0       6.305  -5.246   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.625  -3.740   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.090  -3.264   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.481  -2.710   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.016  -3.186   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.801  -1.203   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   21   22                                             
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   16                                                            
CONECT   21   10                                                            
CONECT   22   10                                                            
CONECT   23    9   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0257081
HETATM    1  C1  UNL     1       5.885  -1.238  -1.311  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.788  -0.473  -0.609  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.022   1.003  -0.900  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.466  -0.925  -1.106  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.377  -1.823  -1.987  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.288  -0.388  -0.630  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.009  -0.794  -1.081  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.016   0.000  -0.347  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.128   1.371  -0.569  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.038   1.980  -0.152  1.00  0.00           C  
HETATM   11  N1  UNL     1      -0.788   2.631   1.111  1.00  0.00           N  
HETATM   12  C8  UNL     1       0.386   2.506   1.746  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.663   3.110   2.952  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.327   3.881   3.523  1.00  0.00           C  
HETATM   15  N2  UNL     1      -0.113   4.537   4.771  1.00  0.00           N  
HETATM   16  N3  UNL     1      -1.481   3.974   2.849  1.00  0.00           N  
HETATM   17  C11 UNL     1      -1.744   3.381   1.673  1.00  0.00           C  
HETATM   18  O4  UNL     1      -2.882   3.536   1.113  1.00  0.00           O  
HETATM   19  C12 UNL     1      -2.100   0.915  -0.068  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.393   1.293  -0.693  1.00  0.00           C  
HETATM   21  F1  UNL     1      -2.230   0.542   1.255  1.00  0.00           F  
HETATM   22  C14 UNL     1      -1.420  -0.201  -0.878  1.00  0.00           C  
HETATM   23  O5  UNL     1      -1.953  -1.449  -0.612  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.506  -2.304  -1.555  1.00  0.00           C  
HETATM   25  O6  UNL     1      -2.522  -1.906  -2.745  1.00  0.00           O  
HETATM   26  C16 UNL     1      -3.065  -3.629  -1.233  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.210  -3.550  -0.249  1.00  0.00           C  
HETATM   28  C18 UNL     1      -2.015  -4.588  -0.719  1.00  0.00           C  
HETATM   29  H1  UNL     1       5.787  -2.328  -1.137  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.877  -0.857  -1.022  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.752  -1.040  -2.408  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.917  -0.622   0.469  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.398   1.049  -1.956  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.082   1.585  -0.797  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.780   1.376  -0.180  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.829  -1.872  -0.849  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.928  -0.571  -2.152  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.030  -0.153   0.751  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.414   2.743  -0.880  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.174   1.888   1.284  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.629   2.970   3.412  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.590   5.419   5.051  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.558   4.119   5.447  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.336   2.185  -1.329  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.217   1.371   0.065  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.708   0.433  -1.356  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.444   0.123  -1.916  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.476  -4.078  -2.157  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.028  -2.627   0.367  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.156  -3.426  -0.793  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.206  -4.467   0.379  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.263  -4.778  -1.513  1.00  0.00           H  
HETATM   53  H25 UNL     1      -2.537  -5.567  -0.562  1.00  0.00           H  
HETATM   54  H26 UNL     1      -1.571  -4.265   0.238  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   36   37
CONECT    8    9   22   38
CONECT    9   10
CONECT   10   11   19   39
CONECT   11   12   17
CONECT   12   13   13   40
CONECT   13   14   41
CONECT   14   15   16   16
CONECT   15   42   43
CONECT   16   17
CONECT   17   18   18
CONECT   19   20   21   22
CONECT   20   44   45   46
CONECT   22   23   47
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   28   48
CONECT   27   49   50   51
CONECT   28   52   53   54
END

HMDB0257081
     RDKit          3D
RG 7128;R-7128;psi 6130 diisobutyrate
 54 55  0  0  0  0  0  0  0  0999 V2000
    5.8847   -1.2377   -1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7879   -0.4732   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218    1.0031   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.9250   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -1.8227   -1.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -0.3876   -0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086   -0.7943   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    0.0003   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    1.3711   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    1.9800   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    2.6307    1.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    2.5060    1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    3.1103    2.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    3.8805    3.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    4.5374    4.7708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    3.9736    2.8486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    3.3807    1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    3.5356    1.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001    0.9146   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    1.2928   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    0.5419    1.2549 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -0.2009   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -1.4491   -0.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -2.3041   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -1.9061   -2.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652   -3.6292   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103   -3.5502   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -4.5882   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7874   -2.3277   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8770   -0.8568   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523   -1.0403   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -0.6224    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976    1.0486   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    1.5846   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797    1.3760   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -1.8723   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280   -0.5708   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -0.1527    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    2.7433   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    1.8883    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    2.9699    3.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    5.4186    5.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580    4.1190    5.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360    2.1852   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174    1.3711    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077    0.4334   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    0.1228   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763   -4.0782   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283   -2.6266    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558   -3.4259   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -4.4672    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -4.7782   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -5.5669   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -4.2652    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 22  8  1  0
 17 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[4-Fluoro-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-4-methyl-3-[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoic acid	HMDB

Chemical Formula

C₁₈H₂₆FN₃O₆

Average Molecular Weight

399.419

Monoisotopic Molecular Weight

399.180563732

IUPAC Name

[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-fluoro-4-methyl-3-[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

Traditional Name

[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OCC1OC(N2C=CC(N)=NC2=O)C(C)(F)C1OC(=O)C(C)C

InChI Identifier

InChI=1S/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25)

InChI Key

MLESJYFEMSJZLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2'-deoxyribonucleosides

Direct Parent

Pyrimidine 2'-deoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside
Aminopyrimidine
Pyrimidone
Dicarboxylic acid or derivatives
Hydropyrimidine
Imidolactam
Pyrimidine
Heteroaromatic compound
Oxolane
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Hydrocarbon derivative
Organic oxide
Alkyl fluoride
Carbonyl group
Organic oxygen compound
Organooxygen compound
Amine
Primary amine
Organic nitrogen 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	1.85	ALOGPS
logP	1.74	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	19.22	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	120.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	94.2 m³·mol⁻¹	ChemAxon
Polarizability	39.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	191.618	30932474
DeepCCS	[M-H]-	189.26	30932474
DeepCCS	[M-2H]-	223.393	30932474
DeepCCS	[M+Na]+	198.599	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mericitabine,1TMS,isomer #1	CC(C)C(=O)OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(C)(F)C1OC(=O)C(C)C	2722.5	Semi standard non polar	33892256
Mericitabine,1TMS,isomer #1	CC(C)C(=O)OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(C)(F)C1OC(=O)C(C)C	2592.7	Standard non polar	33892256
Mericitabine,1TMS,isomer #1	CC(C)C(=O)OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(C)(F)C1OC(=O)C(C)C	3469.2	Standard polar	33892256
Mericitabine,2TMS,isomer #1	CC(C)C(=O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(C)(F)C1OC(=O)C(C)C	2691.0	Semi standard non polar	33892256
Mericitabine,2TMS,isomer #1	CC(C)C(=O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(C)(F)C1OC(=O)C(C)C	2707.9	Standard non polar	33892256
Mericitabine,2TMS,isomer #1	CC(C)C(=O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(C)(F)C1OC(=O)C(C)C	3154.2	Standard polar	33892256
Mericitabine,1TBDMS,isomer #1	CC(C)C(=O)OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(C)(F)C1OC(=O)C(C)C	2921.8	Semi standard non polar	33892256
Mericitabine,1TBDMS,isomer #1	CC(C)C(=O)OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(C)(F)C1OC(=O)C(C)C	2776.6	Standard non polar	33892256
Mericitabine,1TBDMS,isomer #1	CC(C)C(=O)OCC1OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(C)(F)C1OC(=O)C(C)C	3527.8	Standard polar	33892256
Mericitabine,2TBDMS,isomer #1	CC(C)C(=O)OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(C)(F)C1OC(=O)C(C)C	3067.1	Semi standard non polar	33892256
Mericitabine,2TBDMS,isomer #1	CC(C)C(=O)OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(C)(F)C1OC(=O)C(C)C	3063.3	Standard non polar	33892256
Mericitabine,2TBDMS,isomer #1	CC(C)C(=O)OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(C)(F)C1OC(=O)C(C)C	3327.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mericitabine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03kd-9315000000-ea33326ec330cc33116e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mericitabine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mericitabine 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 - Mericitabine 10V, Positive-QTOF	splash10-0udi-0004900000-b123aae7d34c10701e4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mericitabine 20V, Positive-QTOF	splash10-03dl-8896100000-8f4609286cf7f477576c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mericitabine 40V, Positive-QTOF	splash10-0006-9153000000-f141bada2f4377de8c4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mericitabine 10V, Negative-QTOF	splash10-01pa-6329000000-7663e1a27a8888ec7644	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mericitabine 20V, Negative-QTOF	splash10-0079-9000000000-3da308ad716840f061df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mericitabine 40V, Negative-QTOF	splash10-00kf-9000000000-e982c47e9571b300af64	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

30922919

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mericitabine

METLIN ID

Not Available

PubChem Compound

56657653

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 Mericitabine (HMDB0254469)

MOL for HMDB0254469 (Mericitabine)

3D MOL for HMDB0254469 (Mericitabine)

3D SDF for HMDB0254469 (Mericitabine)

3D-SDF for HMDB0254469 (Mericitabine)

PDB for HMDB0254469 (Mericitabine)

3D PDB for HMDB0254469 (Mericitabine)

SMILES for HMDB0254469 (Mericitabine)

INCHI for HMDB0254469 (Mericitabine)

Structure for HMDB0254469 (Mericitabine)

3D Structure for HMDB0254469 (Mericitabine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra