HMDB00994.mol
Mrv0541 02231218512D
16 16 0 0 0 0 999 V2000
-0.7136 -0.1512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7136 -0.9762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0014 -1.3887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7150 -0.9762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7150 -0.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.2612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4300 -1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 0.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 -2.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0014 -2.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7136 1.4987 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.3011 2.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 1.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1261 0.7837 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
1 6 1 0 0 0 0
4 7 1 6 0 0 0
2 8 1 6 0 0 0
1 9 1 6 0 0 0
6 10 1 6 0 0 0
7 11 1 0 0 0 0
3 12 1 1 0 0 0
10 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022356
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/m1/s1
> <INCHI_KEY>
HXXFSFRBOHSIMQ-PQMKYFCFSA-N
> <FORMULA>
C6H13O9P
> <MOLECULAR_WEIGHT>
260.1358
> <EXACT_MASS>
260.029718526
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
20.32920124346633
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-2.00
> <JCHEM_LOGP>
-3.056105249333333
> <ALOGPS_LOGS>
-0.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.2188934582423325
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553718480897146
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995814615806
> <JCHEM_POLAR_SURFACE_AREA>
156.91
> <JCHEM_REFRACTIVITY>
46.796299999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.23e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dolichyl phosphate D-mannose
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022356
> <GENERIC_NAME>
Dolichyl phosphate D-mannose
$$$$