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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:21:44 UTC

Update Date

2021-09-26 23:05:04 UTC

HMDB ID

HMDB0252470

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fosteabine

Description

Fosteabine belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety. Based on a literature review a small amount of articles have been published on Fosteabine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fosteabine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fosteabine 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


  Mrv1652309112112222D          

 39 40  0  0  0  0            999 V2000
    2.0122  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0135  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4424  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8713  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5858  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3003  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0148  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7292  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4437  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8726  -16.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5871  -16.2194    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.9996  -16.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1746  -15.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3016  -15.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0161  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7305  -15.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8567  -15.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3416  -14.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4977  -15.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0127  -16.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7073  -17.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3182  -15.8744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9593  -14.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2037  -14.4344    0.0000 O   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
  3  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
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 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 28 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 33 37  1  0  0  0  0
 27 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END

HMDB0252470
     RDKit          3D
Fosteabine
 89 90  0  0  0  0  0  0  0  0999 V2000
   -8.4912    3.9592    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2370    3.7544    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4802    2.5314    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3228    1.3120    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7870    1.0682   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6046   -0.1662   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0491   -1.4516    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950   -2.0757   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   -1.3736   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258   -2.2350   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848   -3.5481   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -3.5045    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -2.7587    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -3.4099    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -2.6865    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -3.4362   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3930    1.3749   -1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    1.4565   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2900    2.8202    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0405    1.1479    1.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8313    1.0995   -3.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3976    0.5439    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6074    3.5413   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5821    2.3560    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8983    3.5451    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8277   -0.4469   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8592    0.8908   -2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -0.2128   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727    0.3752   -3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
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 17 18  1  0
 18 19  1  0
 19 20  1  0
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 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 29 30  2  0
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 31 33  2  0
 33 34  1  0
 34 35  2  0
 27 36  1  0
 36 37  1  0
 36 38  1  0
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 38 25  1  0
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 30 83  1  0
 32 84  1  0
 32 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  0
 39 89  1  0
M  END


  Mrv1652309112112222D          

 39 40  0  0  0  0            999 V2000
    2.0122  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0135  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4424  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8713  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5858  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3003  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0148  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7292  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4437  -16.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1582  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8726  -16.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5871  -16.2194    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.9996  -16.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1746  -15.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3016  -15.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0161  -16.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7305  -15.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8168  -14.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6237  -14.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0362  -15.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4842  -16.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8567  -15.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3416  -14.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1621  -15.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4977  -15.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0127  -16.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1923  -16.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7073  -17.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3182  -15.8744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9593  -14.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2037  -14.4344    0.0000 O   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
  3  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 33 37  1  0  0  0  0
 27 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252470

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCOP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H50N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-39(34,35)37-21-22-24(31)25(32)26(38-22)30-19-18-23(28)29-27(30)33/h18-19,22,24-26,31-32H,2-17,20-21H2,1H3,(H,34,35)(H2,28,29,33)

> <INCHI_KEY>
YJTVZHOYBAOUTO-UHFFFAOYSA-N

> <FORMULA>
C27H50N3O8P

> <MOLECULAR_WEIGHT>
575.684

> <EXACT_MASS>
575.33355258

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
65.91941971493357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(octadecyloxy)phosphinic acid

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
5.004737731666667

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.55724793826495

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9196114353397924

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21302252502847596

> <JCHEM_POLAR_SURFACE_AREA>
164.14

> <JCHEM_REFRACTIVITY>
148.18759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(octadecyloxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252470
     RDKit          3D
Fosteabine
 89 90  0  0  0  0  0  0  0  0999 V2000
   -8.4912    3.9592    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2370    3.7544    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4802    2.5314    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3228    1.3120    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7870    1.0682   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6046   -0.1662   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0491   -1.4516    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950   -2.0757   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   -1.3736   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258   -2.2350   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848   -3.5481   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -3.5045    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -2.7587    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -3.4099    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -2.6865    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -3.4362   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -2.8750   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -1.4653   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -0.5309   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377    1.0319   -0.6098 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.8172    1.2234   -1.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    2.1296    0.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    1.3749   -1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    1.4565   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667    1.7982   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    1.8783    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6321    1.0463    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9201    1.5486    0.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2900    2.8202    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5345    3.3014    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301    2.4221    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    2.8091    1.4998 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0405    1.1479    1.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    0.7107    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5658   -0.5041    1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583    0.6180   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3225    1.3858   -2.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    0.7370   -1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    1.0995   -3.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2469    3.8908    2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2907    3.2538    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8874    4.9767    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5510    4.6373    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5398    3.6342   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    2.4563    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0981    2.6225    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057    0.4010    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2635    1.4903    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0418    1.1623   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5129    1.9355   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9478   -0.2420   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6019   -0.0217    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9129   -2.2111    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9116   -1.4811    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1721   -2.1798   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7834   -3.1694   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6631   -0.4976   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2453   -0.9663    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239   -1.6055   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014   -2.4112   -2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -4.2494   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -4.0514   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273   -3.1928    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110   -4.5744    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -1.6912    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -2.8600    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -4.4555    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -3.4188   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -1.6719    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -2.6689    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -4.5077   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -3.3836   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -3.0084    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -3.5057   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -1.4560   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -1.1837   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    2.9731    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    0.5439    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    2.2829    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    2.7892   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4316    0.0976    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6074    3.5413   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8390    4.3258    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5821    2.3560    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8983    3.5451    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8277   -0.4469   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8592    0.8908   -2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -0.2128   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727    0.3752   -3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
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 34 35  2  0
 27 36  1  0
 36 37  1  0
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 38 39  1  0
 38 25  1  0
 34 28  1  0
  1 40  1  0
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  6 51  1  0
  6 52  1  0
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  7 54  1  0
  8 55  1  0
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 10 60  1  0
 11 61  1  0
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 32 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  0
 39 89  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       3.756 -31.046   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.090 -30.276   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.423 -31.046   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.757 -30.276   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.091 -31.046   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.424 -30.276   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.758 -31.046   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.092 -30.276   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.425 -31.046   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.759 -30.276   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.093 -31.046   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.427 -30.276   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.760 -31.046   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.094 -30.276   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.428 -31.046   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.761 -30.276   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.095 -31.046   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.429 -30.276   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      27.762 -31.046   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      29.096 -30.276   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      29.866 -31.610   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      28.326 -28.943   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      30.430 -29.506   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      31.763 -30.276   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.097 -29.506   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.258 -27.975   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.764 -27.655   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.534 -28.988   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      34.504 -30.133   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      37.066 -29.149   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      37.971 -27.903   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.503 -28.064   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.129 -29.471   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      39.224 -30.717   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      37.692 -30.556   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      36.787 -31.802   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      41.661 -29.632   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      35.391 -26.248   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      32.114 -26.944   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   39                                                  
CONECT   27   26   28   38                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   25                                                       
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37   33                                                            
CONECT   38   27                                                            
CONECT   39   26                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

COMPND    HMDB0252470
HETATM    1  C1  UNL     1      -8.491   3.959   1.754  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.237   3.754   0.918  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.480   2.531   1.345  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.323   1.312   1.221  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.787   1.068  -0.198  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.605  -0.166  -0.295  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.049  -1.452   0.118  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.895  -2.076  -0.531  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.585  -1.374  -0.522  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.526  -2.235  -1.198  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.285  -3.548  -0.564  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.834  -3.505   0.853  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.546  -2.759   1.064  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.448  -3.410   0.283  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.117  -2.687   0.473  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.890  -3.436  -0.357  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.280  -2.875  -0.289  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.408  -1.465  -0.759  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.690  -0.531  -0.068  1.00  0.00           O  
HETATM   20  P1  UNL     1       1.838   1.032  -0.610  1.00  0.00           P  
HETATM   21  O2  UNL     1       0.817   1.223  -1.732  1.00  0.00           O  
HETATM   22  O3  UNL     1       1.480   2.130   0.634  1.00  0.00           O  
HETATM   23  O4  UNL     1       3.393   1.375  -1.142  1.00  0.00           O  
HETATM   24  C19 UNL     1       4.308   1.456  -0.123  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.667   1.798  -0.740  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.580   1.878   0.270  1.00  0.00           O  
HETATM   27  C21 UNL     1       7.632   1.046   0.012  1.00  0.00           C  
HETATM   28  N1  UNL     1       8.920   1.549   0.375  1.00  0.00           N  
HETATM   29  C22 UNL     1       9.290   2.820   0.197  1.00  0.00           C  
HETATM   30  C23 UNL     1      10.535   3.301   0.546  1.00  0.00           C  
HETATM   31  C24 UNL     1      11.430   2.422   1.104  1.00  0.00           C  
HETATM   32  N2  UNL     1      12.733   2.809   1.500  1.00  0.00           N  
HETATM   33  N3  UNL     1      11.041   1.148   1.276  1.00  0.00           N  
HETATM   34  C25 UNL     1       9.818   0.711   0.924  1.00  0.00           C  
HETATM   35  O6  UNL     1       9.566  -0.504   1.133  1.00  0.00           O  
HETATM   36  C26 UNL     1       7.558   0.618  -1.439  1.00  0.00           C  
HETATM   37  O7  UNL     1       8.323   1.386  -2.281  1.00  0.00           O  
HETATM   38  C27 UNL     1       6.068   0.737  -1.708  1.00  0.00           C  
HETATM   39  O8  UNL     1       5.831   1.099  -3.030  1.00  0.00           O  
HETATM   40  H1  UNL     1      -8.247   3.891   2.832  1.00  0.00           H  
HETATM   41  H2  UNL     1      -9.291   3.254   1.456  1.00  0.00           H  
HETATM   42  H3  UNL     1      -8.887   4.977   1.472  1.00  0.00           H  
HETATM   43  H4  UNL     1      -6.551   4.637   1.028  1.00  0.00           H  
HETATM   44  H5  UNL     1      -7.540   3.634  -0.135  1.00  0.00           H  
HETATM   45  H6  UNL     1      -5.598   2.456   0.651  1.00  0.00           H  
HETATM   46  H7  UNL     1      -6.098   2.622   2.386  1.00  0.00           H  
HETATM   47  H8  UNL     1      -6.806   0.401   1.593  1.00  0.00           H  
HETATM   48  H9  UNL     1      -8.263   1.490   1.807  1.00  0.00           H  
HETATM   49  H10 UNL     1      -7.042   1.162  -0.967  1.00  0.00           H  
HETATM   50  H11 UNL     1      -8.513   1.936  -0.435  1.00  0.00           H  
HETATM   51  H12 UNL     1      -8.948  -0.242  -1.378  1.00  0.00           H  
HETATM   52  H13 UNL     1      -9.602  -0.022   0.240  1.00  0.00           H  
HETATM   53  H14 UNL     1      -8.913  -2.211   0.003  1.00  0.00           H  
HETATM   54  H15 UNL     1      -7.912  -1.481   1.251  1.00  0.00           H  
HETATM   55  H16 UNL     1      -7.172  -2.180  -1.640  1.00  0.00           H  
HETATM   56  H17 UNL     1      -6.783  -3.169  -0.237  1.00  0.00           H  
HETATM   57  H18 UNL     1      -5.663  -0.498  -1.235  1.00  0.00           H  
HETATM   58  H19 UNL     1      -5.245  -0.966   0.426  1.00  0.00           H  
HETATM   59  H20 UNL     1      -3.624  -1.606  -1.305  1.00  0.00           H  
HETATM   60  H21 UNL     1      -4.901  -2.411  -2.233  1.00  0.00           H  
HETATM   61  H22 UNL     1      -5.144  -4.249  -0.656  1.00  0.00           H  
HETATM   62  H23 UNL     1      -3.472  -4.051  -1.165  1.00  0.00           H  
HETATM   63  H24 UNL     1      -4.627  -3.193   1.565  1.00  0.00           H  
HETATM   64  H25 UNL     1      -3.611  -4.574   1.150  1.00  0.00           H  
HETATM   65  H26 UNL     1      -2.616  -1.691   0.772  1.00  0.00           H  
HETATM   66  H27 UNL     1      -2.287  -2.860   2.139  1.00  0.00           H  
HETATM   67  H28 UNL     1      -1.293  -4.455   0.618  1.00  0.00           H  
HETATM   68  H29 UNL     1      -1.605  -3.419  -0.815  1.00  0.00           H  
HETATM   69  H30 UNL     1      -0.286  -1.672   0.043  1.00  0.00           H  
HETATM   70  H31 UNL     1       0.195  -2.669   1.533  1.00  0.00           H  
HETATM   71  H32 UNL     1       0.960  -4.508  -0.034  1.00  0.00           H  
HETATM   72  H33 UNL     1       0.592  -3.384  -1.444  1.00  0.00           H  
HETATM   73  H34 UNL     1       2.685  -3.008   0.747  1.00  0.00           H  
HETATM   74  H35 UNL     1       2.889  -3.506  -1.003  1.00  0.00           H  
HETATM   75  H36 UNL     1       1.996  -1.456  -1.814  1.00  0.00           H  
HETATM   76  H37 UNL     1       3.473  -1.184  -0.895  1.00  0.00           H  
HETATM   77  H38 UNL     1       1.934   2.973   0.469  1.00  0.00           H  
HETATM   78  H39 UNL     1       4.398   0.544   0.489  1.00  0.00           H  
HETATM   79  H40 UNL     1       4.061   2.283   0.606  1.00  0.00           H  
HETATM   80  H41 UNL     1       5.504   2.789  -1.235  1.00  0.00           H  
HETATM   81  H42 UNL     1       7.432   0.098   0.596  1.00  0.00           H  
HETATM   82  H43 UNL     1       8.607   3.541  -0.242  1.00  0.00           H  
HETATM   83  H44 UNL     1      10.839   4.326   0.405  1.00  0.00           H  
HETATM   84  H45 UNL     1      13.582   2.356   1.084  1.00  0.00           H  
HETATM   85  H46 UNL     1      12.898   3.545   2.205  1.00  0.00           H  
HETATM   86  H47 UNL     1       7.828  -0.447  -1.589  1.00  0.00           H  
HETATM   87  H48 UNL     1       8.859   0.891  -2.927  1.00  0.00           H  
HETATM   88  H49 UNL     1       5.549  -0.213  -1.486  1.00  0.00           H  
HETATM   89  H50 UNL     1       5.373   0.375  -3.483  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10   57   58
CONECT   10   11   59   60
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   67   68
CONECT   15   16   69   70
CONECT   16   17   71   72
CONECT   17   18   73   74
CONECT   18   19   75   76
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   77
CONECT   23   24
CONECT   24   25   78   79
CONECT   25   26   38   80
CONECT   26   27
CONECT   27   28   36   81
CONECT   28   29   34
CONECT   29   30   30   82
CONECT   30   31   83
CONECT   31   32   33   33
CONECT   32   84   85
CONECT   33   34
CONECT   34   35   35
CONECT   36   37   38   86
CONECT   37   87
CONECT   38   39   88
CONECT   39   89
END

HMDB0252470
     RDKit          3D
Fosteabine
 89 90  0  0  0  0  0  0  0  0999 V2000
   -8.4912    3.9592    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2370    3.7544    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4802    2.5314    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3228    1.3120    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7870    1.0682   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6046   -0.1662   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0491   -1.4516    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950   -2.0757   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   -1.3736   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258   -2.2350   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848   -3.5481   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -3.5045    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -2.7587    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -3.4099    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -2.6865    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -3.4362   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -2.8750   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -1.4653   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -0.5309   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377    1.0319   -0.6098 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.8172    1.2234   -1.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    2.1296    0.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    1.3749   -1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    1.4565   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667    1.7982   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    1.8783    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6321    1.0463    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9201    1.5486    0.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2900    2.8202    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5345    3.3014    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301    2.4221    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    2.8091    1.4998 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0405    1.1479    1.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    0.7107    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5658   -0.5041    1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583    0.6180   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3225    1.3858   -2.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    0.7370   -1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    1.0995   -3.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2469    3.8908    2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2907    3.2538    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8874    4.9767    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5510    4.6373    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5398    3.6342   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    2.4563    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0981    2.6225    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057    0.4010    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2635    1.4903    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0418    1.1623   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5129    1.9355   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9478   -0.2420   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6019   -0.0217    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9129   -2.2111    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9116   -1.4811    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1721   -2.1798   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7834   -3.1694   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6631   -0.4976   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2453   -0.9663    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239   -1.6055   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014   -2.4112   -2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -4.2494   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -4.0514   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273   -3.1928    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110   -4.5744    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -1.6912    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -2.8600    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -4.4555    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -3.4188   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -1.6719    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -2.6689    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -4.5077   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -3.3836   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -3.0084    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -3.5057   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -1.4560   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -1.1837   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    2.9731    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    0.5439    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    2.2829    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    2.7892   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4316    0.0976    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6074    3.5413   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8390    4.3258    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5821    2.3560    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8983    3.5451    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8277   -0.4469   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8592    0.8908   -2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -0.2128   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727    0.3752   -3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  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  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 27 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 25  1  0
 34 28  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  0
 18 76  1  0
 22 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 27 81  1  0
 29 82  1  0
 30 83  1  0
 32 84  1  0
 32 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  0
 39 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{[3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(octadecyloxy)phosphinate	HMDB

Chemical Formula

C₂₇H₅₀N₃O₈P

Average Molecular Weight

575.684

Monoisotopic Molecular Weight

575.33355258

IUPAC Name

{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(octadecyloxy)phosphinic acid

Traditional Name

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(octadecyloxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCOP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O

InChI Identifier

InChI=1S/C27H50N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-39(34,35)37-21-22-24(31)25(32)26(38-22)30-19-18-23(28)29-27(30)33/h18-19,22,24-26,31-32H,2-17,20-21H2,1H3,(H,34,35)(H2,28,29,33)

InChI Key

YJTVZHOYBAOUTO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine ribonucleotides

Direct Parent

Pyrimidine ribonucleoside monophosphates

Alternative Parents

Substituents

Pyrimidine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
Aminopyrimidine
Pyrimidone
Dialkyl phosphate
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Imidolactam
Alkyl phosphate
Heteroaromatic compound
Oxolane
Secondary alcohol
1,2-diol
Azacycle
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Hydrocarbon derivative
Amine
Organic nitrogen compound
Primary amine
Organonitrogen compound
Organic oxygen compound
Organooxygen 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	4.2	ALOGPS
logP	5	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	1.92	ChemAxon
pKa (Strongest Basic)	-0.21	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	164.14 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	148.19 m³·mol⁻¹	ChemAxon
Polarizability	65.92 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	210.351	30932474
DeepCCS	[M-H]-	206.978	30932474
DeepCCS	[M-2H]-	242.796	30932474
DeepCCS	[M+Na]+	218.744	30932474
AllCCS	[M+H]+	242.1	32859911
AllCCS	[M+H-H2O]+	241.1	32859911
AllCCS	[M+NH4]+	243.0	32859911
AllCCS	[M+Na]+	243.3	32859911
AllCCS	[M-H]-	233.2	32859911
AllCCS	[M+Na-2H]-	236.5	32859911
AllCCS	[M+HCOO]-	240.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.9187 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.14 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2499.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	156.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	223.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	493.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	655.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	648.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	510.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1410.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	618.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1397.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	508.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	433.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	209.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	87.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fosteabine	CCCCCCCCCCCCCCCCCCOP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O	4919.1	Standard polar	33892256
Fosteabine	CCCCCCCCCCCCCCCCCCOP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O	3908.6	Standard non polar	33892256
Fosteabine	CCCCCCCCCCCCCCCCCCOP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O	4583.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fosteabine,3TMS,isomer #1	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4425.5	Semi standard non polar	33892256
Fosteabine,3TMS,isomer #1	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4134.9	Standard non polar	33892256
Fosteabine,3TMS,isomer #1	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	5858.4	Standard polar	33892256
Fosteabine,3TMS,isomer #2	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4465.6	Semi standard non polar	33892256
Fosteabine,3TMS,isomer #2	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4215.5	Standard non polar	33892256
Fosteabine,3TMS,isomer #2	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5718.0	Standard polar	33892256
Fosteabine,3TMS,isomer #3	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4503.0	Semi standard non polar	33892256
Fosteabine,3TMS,isomer #3	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4299.9	Standard non polar	33892256
Fosteabine,3TMS,isomer #3	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	5474.4	Standard polar	33892256
Fosteabine,3TMS,isomer #4	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	4490.3	Semi standard non polar	33892256
Fosteabine,3TMS,isomer #4	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	4312.7	Standard non polar	33892256
Fosteabine,3TMS,isomer #4	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	5722.5	Standard polar	33892256
Fosteabine,3TMS,isomer #5	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4517.5	Semi standard non polar	33892256
Fosteabine,3TMS,isomer #5	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4272.8	Standard non polar	33892256
Fosteabine,3TMS,isomer #5	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	5458.8	Standard polar	33892256
Fosteabine,3TMS,isomer #6	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	4496.7	Semi standard non polar	33892256
Fosteabine,3TMS,isomer #6	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	4292.9	Standard non polar	33892256
Fosteabine,3TMS,isomer #6	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	5712.5	Standard polar	33892256
Fosteabine,3TMS,isomer #7	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O)O[Si](C)(C)C	4504.0	Semi standard non polar	33892256
Fosteabine,3TMS,isomer #7	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O)O[Si](C)(C)C	4375.9	Standard non polar	33892256
Fosteabine,3TMS,isomer #7	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O)O[Si](C)(C)C	5411.5	Standard polar	33892256
Fosteabine,4TMS,isomer #1	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4441.3	Semi standard non polar	33892256
Fosteabine,4TMS,isomer #1	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4214.2	Standard non polar	33892256
Fosteabine,4TMS,isomer #1	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	5045.3	Standard polar	33892256
Fosteabine,4TMS,isomer #2	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4439.7	Semi standard non polar	33892256
Fosteabine,4TMS,isomer #2	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4209.4	Standard non polar	33892256
Fosteabine,4TMS,isomer #2	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5224.7	Standard polar	33892256
Fosteabine,4TMS,isomer #3	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4424.9	Semi standard non polar	33892256
Fosteabine,4TMS,isomer #3	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4273.8	Standard non polar	33892256
Fosteabine,4TMS,isomer #3	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	5044.9	Standard polar	33892256
Fosteabine,4TMS,isomer #4	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4439.4	Semi standard non polar	33892256
Fosteabine,4TMS,isomer #4	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4234.9	Standard non polar	33892256
Fosteabine,4TMS,isomer #4	CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	5029.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-04	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 - Fosteabine 10V, Positive-QTOF	splash10-004i-0210390000-c9b90f579d4eda9ef021	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosteabine 20V, Positive-QTOF	splash10-03fr-2932130000-9ab9b54691ff8f66950d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosteabine 40V, Positive-QTOF	splash10-0a4l-9600000000-15652970932925f20e97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosteabine 10V, Negative-QTOF	splash10-00di-0000090000-7473f0f9ee05806200dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosteabine 20V, Negative-QTOF	splash10-00fs-9102260000-f560003a914432492350	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosteabine 40V, Negative-QTOF	splash10-004i-9000000000-6a38f8bcb788807e2e53	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

21234581

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13491648

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 Fosteabine (HMDB0252470)

MOL for HMDB0252470 (Fosteabine)

3D MOL for HMDB0252470 (Fosteabine)

3D SDF for HMDB0252470 (Fosteabine)

3D-SDF for HMDB0252470 (Fosteabine)

PDB for HMDB0252470 (Fosteabine)

3D PDB for HMDB0252470 (Fosteabine)

SMILES for HMDB0252470 (Fosteabine)

INCHI for HMDB0252470 (Fosteabine)

Structure for HMDB0252470 (Fosteabine)

3D Structure for HMDB0252470 (Fosteabine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra