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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:29:00 UTC

Update Date

2021-09-24 10:29:00 UTC

HMDB ID

HMDB0304530

Secondary Accession Numbers

None

Metabolite Identification

Common Name

UDP-beta-L-arabinofuranose

Description

Udp-beta-l-arabinofuranose is a member of the class of compounds known as pyrimidine nucleotide sugars. Pyrimidine nucleotide sugars are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Udp-beta-l-arabinofuranose is soluble (in water) and a moderately acidic compound (based on its pKa). Udp-beta-l-arabinofuranose can be found in a number of food items such as turnip, leek, lowbush blueberry, and mammee apple, which makes udp-beta-l-arabinofuranose a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141521482D          

 34 36  0  0  0  0            999 V2000
   -1.0435   -6.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -6.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -7.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -7.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -7.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -8.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -9.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -8.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -7.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -9.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   -9.9945    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591  -10.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -9.6589    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2699  -10.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548  -11.4156    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222  -10.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873  -11.9005    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2397  -12.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041  -12.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891  -13.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341  -14.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016  -14.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690  -14.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536  -14.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141  -13.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990  -12.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016  -15.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871  -16.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871  -16.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016  -17.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016  -18.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160  -16.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160  -16.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305  -15.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 25  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 33  1  0  0  0  0
M  CHG  2  13  -1  17  -1
M  END

HMDB0304530
     RDKit          3D
UDP-beta-L-arabinofuranose
 54 56  0  0  0  0  0  0  0  0999 V2000
    9.8498    0.4255    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984    0.2763    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231   -1.0018    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495   -1.1601    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9078   -0.1264    0.2875 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015   -0.3194    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    0.7632   -0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102    0.3599   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    1.0122   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947    0.6869    0.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    1.4171    0.7894 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5898    1.4176    2.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    2.9844    0.1644 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5992    0.4741    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -0.4474    1.2109 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9081    0.4828    2.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -1.6295    1.7960 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.7704   -1.1363    0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -0.3062    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658    0.2201   -0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5893    0.7477   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186    1.2824   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535    2.2939   -1.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2032   -0.4390    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8141   -1.2955   -0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974   -1.1014    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9001   -2.4482    0.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -1.1386   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255   -1.6244   -0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -1.4943   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -1.4889   -1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    1.1194    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929    2.1574    0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7406    1.3118    0.5137 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7538   -1.8807    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656   -2.1667    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915   -0.6213    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    0.6628   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    2.1144   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.7667   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183    0.5641    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4080    1.5603    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7207    0.5103   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3045    1.7641   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7381    3.1502   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9095   -0.1482    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6846   -0.8997   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0492   -1.0434    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -2.6004   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -1.5764   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044   -1.6966    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166   -2.4557   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394   -0.5543   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1576    2.2751    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  5 32  1  0
 32 33  2  0
 32 34  1  0
 34  2  1  0
 30  6  1  0
 26 19  1  0
  3 35  1  0
  4 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 34 54  1  0
M  CHG  2  13  -1  17  -1
M  END


  Mrv1533005141521482D          

 34 36  0  0  0  0            999 V2000
   -1.0435   -6.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -6.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -7.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -7.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -7.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -8.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -9.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -8.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -7.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -9.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   -9.9945    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591  -10.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -9.6589    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2699  -10.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548  -11.4156    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222  -10.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873  -11.9005    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2397  -12.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041  -12.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891  -13.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341  -14.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016  -14.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690  -14.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536  -14.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141  -13.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990  -12.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016  -15.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871  -16.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871  -16.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016  -17.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016  -18.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160  -16.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160  -16.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305  -15.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 25  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 33  1  0  0  0  0
M  CHG  2  13  -1  17  -1
M  END
> <DATABASE_ID>
HMDB0304530

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2

> <INCHI_KEY>
QGNZSCRNMXQWNR-UHFFFAOYSA-L

> <FORMULA>
C14H20N2O16P2

> <MOLECULAR_WEIGHT>
534.261

> <EXACT_MASS>
534.029903728

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.330194113534084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl ({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-4.366273136666667

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1763251289034224

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.732600308044126

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811597109999717

> <JCHEM_POLAR_SURFACE_AREA>
276.9699999999999

> <JCHEM_REFRACTIVITY>
98.2499

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl {[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304530
     RDKit          3D
UDP-beta-L-arabinofuranose
 54 56  0  0  0  0  0  0  0  0999 V2000
    9.8498    0.4255    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984    0.2763    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231   -1.0018    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495   -1.1601    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9078   -0.1264    0.2875 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015   -0.3194    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    0.7632   -0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102    0.3599   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    1.0122   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947    0.6869    0.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    1.4171    0.7894 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5898    1.4176    2.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    2.9844    0.1644 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5992    0.4741    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -0.4474    1.2109 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9081    0.4828    2.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -1.6295    1.7960 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.7704   -1.1363    0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -0.3062    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658    0.2201   -0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5893    0.7477   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186    1.2824   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535    2.2939   -1.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2032   -0.4390    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8141   -1.2955   -0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974   -1.1014    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9001   -2.4482    0.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -1.1386   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255   -1.6244   -0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -1.4943   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -1.4889   -1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    1.1194    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929    2.1574    0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7406    1.3118    0.5137 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7538   -1.8807    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656   -2.1667    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915   -0.6213    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    0.6628   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    2.1144   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.7667   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183    0.5641    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4080    1.5603    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7207    0.5103   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3045    1.7641   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7381    3.1502   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9095   -0.1482    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6846   -0.8997   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0492   -1.0434    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -2.6004   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -1.5764   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044   -1.6966    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166   -2.4557   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394   -0.5543   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1576    2.2751    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  5 32  1  0
 32 33  2  0
 32 34  1  0
 34  2  1  0
 30  6  1  0
 26 19  1  0
  3 35  1  0
  4 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 34 54  1  0
M  CHG  2  13  -1  17  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -1.948 -12.094   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.614 -11.324   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.948 -13.634   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.702 -14.539   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.763 -14.063   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.178 -16.004   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.273 -17.249   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.718 -16.004   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.194 -14.539   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.623 -17.249   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0      -2.997 -18.656   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      -4.404 -19.283   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.590 -18.030   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0      -2.370 -20.063   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0      -3.276 -21.309   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0      -4.521 -20.404   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.030 -22.214   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      -4.181 -22.555   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.554 -23.962   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.460 -25.208   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.984 -26.672   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.230 -27.578   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.475 -26.672   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.940 -27.148   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.000 -25.208   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.905 -23.962   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -5.230 -29.118   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.896 -29.888   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.896 -31.428   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.230 -32.198   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.230 -33.738   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      -6.563 -31.428   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -6.563 -29.888   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.897 -29.118   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   20                                                  
CONECT   26   25                                                            
CONECT   27   22   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   27                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0304530
HETATM    1  O1  UNL     1       9.850   0.425   0.679  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.598   0.276   0.556  1.00  0.00           C  
HETATM    3  C2  UNL     1       8.123  -1.002   0.463  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.749  -1.160   0.328  1.00  0.00           C  
HETATM    5  N1  UNL     1       5.908  -0.126   0.287  1.00  0.00           N  
HETATM    6  C4  UNL     1       4.501  -0.319   0.148  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.809   0.763  -0.312  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.810   0.360  -1.151  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.478   1.012  -0.854  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.095   0.687   0.458  1.00  0.00           O  
HETATM   11  P1  UNL     1      -0.396   1.417   0.789  1.00  0.00           P  
HETATM   12  O4  UNL     1      -0.590   1.418   2.306  1.00  0.00           O  
HETATM   13  O5  UNL     1      -0.479   2.984   0.164  1.00  0.00           O1-
HETATM   14  O6  UNL     1      -1.599   0.474   0.075  1.00  0.00           O  
HETATM   15  P2  UNL     1      -2.439  -0.447   1.211  1.00  0.00           P  
HETATM   16  O7  UNL     1      -2.908   0.483   2.308  1.00  0.00           O  
HETATM   17  O8  UNL     1      -1.398  -1.629   1.796  1.00  0.00           O1-
HETATM   18  O9  UNL     1      -3.770  -1.136   0.391  1.00  0.00           O  
HETATM   19  C7  UNL     1      -4.860  -0.306   0.623  1.00  0.00           C  
HETATM   20  O10 UNL     1      -5.366   0.220  -0.581  1.00  0.00           O  
HETATM   21  C8  UNL     1      -6.589   0.748  -0.119  1.00  0.00           C  
HETATM   22  C9  UNL     1      -7.419   1.282  -1.262  1.00  0.00           C  
HETATM   23  O11 UNL     1      -6.654   2.294  -1.871  1.00  0.00           O  
HETATM   24  C10 UNL     1      -7.203  -0.439   0.554  1.00  0.00           C  
HETATM   25  O12 UNL     1      -7.814  -1.295  -0.336  1.00  0.00           O  
HETATM   26  C11 UNL     1      -5.997  -1.101   1.198  1.00  0.00           C  
HETATM   27  O13 UNL     1      -5.900  -2.448   0.861  1.00  0.00           O  
HETATM   28  C12 UNL     1       2.731  -1.139  -1.129  1.00  0.00           C  
HETATM   29  O14 UNL     1       1.926  -1.624  -0.108  1.00  0.00           O  
HETATM   30  C13 UNL     1       4.162  -1.494  -0.769  1.00  0.00           C  
HETATM   31  O15 UNL     1       4.965  -1.489  -1.891  1.00  0.00           O  
HETATM   32  C14 UNL     1       6.400   1.119   0.380  1.00  0.00           C  
HETATM   33  O16 UNL     1       5.693   2.157   0.353  1.00  0.00           O  
HETATM   34  N2  UNL     1       7.741   1.312   0.514  1.00  0.00           N  
HETATM   35  H1  UNL     1       8.754  -1.881   0.490  1.00  0.00           H  
HETATM   36  H2  UNL     1       6.366  -2.167   0.254  1.00  0.00           H  
HETATM   37  H3  UNL     1       4.092  -0.621   1.156  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.102   0.663  -2.198  1.00  0.00           H  
HETATM   39  H5  UNL     1       1.603   2.114  -0.863  1.00  0.00           H  
HETATM   40  H6  UNL     1       0.718   0.767  -1.597  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.618   0.564   1.254  1.00  0.00           H  
HETATM   42  H8  UNL     1      -6.408   1.560   0.595  1.00  0.00           H  
HETATM   43  H9  UNL     1      -7.721   0.510  -1.980  1.00  0.00           H  
HETATM   44  H10 UNL     1      -8.304   1.764  -0.841  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.738   3.150  -1.384  1.00  0.00           H  
HETATM   46  H12 UNL     1      -7.910  -0.148   1.377  1.00  0.00           H  
HETATM   47  H13 UNL     1      -8.685  -0.900  -0.600  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.049  -1.043   2.300  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.600  -2.600  -0.056  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.423  -1.576  -2.091  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.404  -1.697   0.756  1.00  0.00           H  
HETATM   52  H18 UNL     1       4.217  -2.456  -0.206  1.00  0.00           H  
HETATM   53  H19 UNL     1       5.039  -0.554  -2.209  1.00  0.00           H  
HETATM   54  H20 UNL     1       8.158   2.275   0.589  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   34
CONECT    3    4    4   35
CONECT    4    5   36
CONECT    5    6   32
CONECT    6    7   30   37
CONECT    7    8
CONECT    8    9   28   38
CONECT    9   10   39   40
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   18   19
CONECT   19   20   26   41
CONECT   20   21
CONECT   21   22   24   42
CONECT   22   23   43   44
CONECT   23   45
CONECT   24   25   26   46
CONECT   25   47
CONECT   26   27   48
CONECT   27   49
CONECT   28   29   30   50
CONECT   29   51
CONECT   30   31   52
CONECT   31   53
CONECT   32   33   33   34
CONECT   34   54
END

HMDB0304530
     RDKit          3D
UDP-beta-L-arabinofuranose
 54 56  0  0  0  0  0  0  0  0999 V2000
    9.8498    0.4255    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984    0.2763    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231   -1.0018    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495   -1.1601    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9078   -0.1264    0.2875 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015   -0.3194    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    0.7632   -0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102    0.3599   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    1.0122   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947    0.6869    0.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    1.4171    0.7894 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5898    1.4176    2.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    2.9844    0.1644 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5992    0.4741    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -0.4474    1.2109 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9081    0.4828    2.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -1.6295    1.7960 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.7704   -1.1363    0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -0.3062    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658    0.2201   -0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5893    0.7477   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186    1.2824   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535    2.2939   -1.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2032   -0.4390    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8141   -1.2955   -0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974   -1.1014    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9001   -2.4482    0.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -1.1386   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255   -1.6244   -0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -1.4943   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -1.4889   -1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    1.1194    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929    2.1574    0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7406    1.3118    0.5137 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7538   -1.8807    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656   -2.1667    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915   -0.6213    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    0.6628   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    2.1144   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.7667   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183    0.5641    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4080    1.5603    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7207    0.5103   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3045    1.7641   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7381    3.1502   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9095   -0.1482    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6846   -0.8997   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0492   -1.0434    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -2.6004   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -1.5764   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044   -1.6966    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166   -2.4557   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394   -0.5543   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1576    2.2751    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  5 32  1  0
 32 33  2  0
 32 34  1  0
 34  2  1  0
 30  6  1  0
 26 19  1  0
  3 35  1  0
  4 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 34 54  1  0
M  CHG  2  13  -1  17  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(5-{[({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-2-oxo-1,2-dihydropyrimidin-4-olic acid	Generator

Chemical Formula

C₁₄H₂₀N₂O₁₆P₂

Average Molecular Weight

534.261

Monoisotopic Molecular Weight

534.029903728

IUPAC Name

3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl ({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

Traditional Name

3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl {[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate

CAS Registry Number

Not Available

SMILES

OCC1OC(OP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)C(O)C1O

InChI Identifier

InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2

InChI Key

QGNZSCRNMXQWNR-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pyrimidine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Pyrimidone
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Vinylogous amide
Heteroaromatic compound
Tetrahydrofuran
Lactam
Urea
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Alcohol
Primary alcohol
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

UDP-L-arabinofuranose (CPD-12512 )

Ontology

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	-1.5	ALOGPS
logP	-4.4	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	276.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	98.25 m³·mol⁻¹	ChemAxon
Polarizability	43.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	207.783	32859911
AllCCS	[M+H-H2O]+	206.038	32859911
AllCCS	[M+Na]+	209.818	32859911
AllCCS	[M+NH4]+	209.369	32859911
AllCCS	[M-H]-	198.186	32859911
AllCCS	[M+Na-2H]-	198.41	32859911
AllCCS	[M+HCOO]-	198.806	32859911
DeepCCS	[M+H]+	191.946	30932474
DeepCCS	[M-H]-	189.551	30932474
DeepCCS	[M-2H]-	222.434	30932474
DeepCCS	[M+Na]+	197.859	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB031245

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for UDP-beta-L-arabinofuranose (HMDB0304530)

MOL for HMDB0304530 (UDP-beta-L-arabinofuranose)

3D MOL for HMDB0304530 (UDP-beta-L-arabinofuranose)

3D SDF for HMDB0304530 (UDP-beta-L-arabinofuranose)

3D-SDF for HMDB0304530 (UDP-beta-L-arabinofuranose)

PDB for HMDB0304530 (UDP-beta-L-arabinofuranose)

3D PDB for HMDB0304530 (UDP-beta-L-arabinofuranose)

SMILES for HMDB0304530 (UDP-beta-L-arabinofuranose)

INCHI for HMDB0304530 (UDP-beta-L-arabinofuranose)

Structure for HMDB0304530 (UDP-beta-L-arabinofuranose)

3D Structure for HMDB0304530 (UDP-beta-L-arabinofuranose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices