ChEBI
  Mrv0541 02241222182D          

 36 38  0  0  1  0            999 V2000
   23.8665  -10.1557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.6570   -9.8980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2237   -9.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6259  -10.9634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2756  -10.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8288   -9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5535  -10.1763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7975  -10.9634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1105  -11.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0626  -10.1867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1106  -11.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6055   -8.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7665   -9.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3095  -11.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2310   -9.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1823  -10.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0146   -9.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3608  -10.4960    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.5394  -10.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3574  -11.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3574   -9.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7180  -10.4926    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.7111  -11.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7111   -9.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8932  -10.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1787  -10.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1787  -11.7301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8932  -12.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7498  -11.7301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0353  -12.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4643  -12.1426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7498  -10.9051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0353  -10.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3208  -10.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4643  -10.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4643  -12.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 35 26  1  0  0  0  0
 35 32  1  0  0  0  0
 32 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 30  1  6  0  0  0
 31 36  1  1  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00415

> <DATABASE_NAME>
YMDB

> <SMILES>
OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1

> <INCHI_KEY>
HSCJRCZFDFQWRP-RDKQLNKOSA-N

> <FORMULA>
C15H24N2O17P2

> <MOLECULAR_WEIGHT>
566.3018

> <EXACT_MASS>
566.055020376

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
45.33925165851529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-4.996608078666667

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1563251336694855

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326003066859688

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6484093801081894

> <JCHEM_POLAR_SURFACE_AREA>
291.54

> <JCHEM_REFRACTIVITY>
106.45579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udp-glc

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00415

> <GENERIC_NAME>
UDP-D-glucose

> <SYNONYMS>
(UDP)glucose; (UPD)-glucose; UDP glucose; UDP-a-D-Glucose; UDP-alpha-D-Glucose; UDP-alpha-delta-Glucose; UDP-D-glucose; UDP-delta-glucose; UDP-Glc; UDP-Glucose; UDPG; UDPglucose; Uridine 5'-(trihydrogen diphosphate), mono-alpha-d-glucopyranosyl ester; Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-glucopyranosyl ester; Uridine 5'-diphosphate glucose; Uridine 5'-diphospho-a-D-glucose; Uridine 5'-diphospho-alpha-D-glucose; Uridine 5'-diphospho-alpha-delta-glucose; Uridine 5'-diphosphoglucose; Uridine 5'-pyrophosphate a-D-glucopyranosyl ester; Uridine 5'-pyrophosphate a-delta-glucopyranosyl ester; Uridine diphosphate glucose; Uridine diphosphate-glucose; Uridine diphospho-D-glucose; Uridine diphospho-delta-glucose; Uridine diphosphoglucose; Uridine pyrophosphate-glucose; uridinediphosphoglucose

$$$$