ChEBI
Mrv1652309042000052D
16 16 0 0 1 0 999 V2000
13.1039 -7.9403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3854 -7.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1039 -8.7653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8224 -7.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6668 -7.9403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3854 -9.1835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8224 -9.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6474 -7.5259 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.6668 -8.7653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9597 -7.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3854 -10.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4761 -7.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6474 -6.7009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6474 -8.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9597 -9.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3363 -7.9555 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
1 4 1 6 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 6 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 1 0 0 0
6 11 1 1 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
9 15 1 1 0 0 0
10 16 1 0 0 0 0
6 9 1 0 0 0 0
M END
> <DATABASE_ID>
FDB031262
> <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-FPRJBGLDSA-N
> <FORMULA>
C6H13O9P
> <MOLECULAR_WEIGHT>
260.1358
> <EXACT_MASS>
260.029718526
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
20.62028301430712
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,4S,5R,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>
6.218893458242332
> <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>
galactose 1 phosphate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB031262
> <GENERIC_NAME>
α-D-galactose 1-phosphate
$$$$