Mrv1652309042000242D
16 15 0 0 0 0 999 V2000
9997.5893 9997.7261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9996.8747 9998.1382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9998.3033 9998.1382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9997.5893 9996.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9996.1600 9997.7261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9996.8747 9998.9628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.0188 9997.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.3033 9998.9628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9995.4453 9998.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.1600 9996.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.7341 9998.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9994.7307 9997.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.4475 9997.7261 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10000.0373 9997.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.1630 9998.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.8619 9997.0116 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 1 0 0 0
2 5 1 0 0 0 0
2 6 1 1 0 0 0
3 7 1 0 0 0 0
3 8 1 6 0 0 0
5 9 1 0 0 0 0
5 10 1 6 0 0 0
7 11 1 0 0 0 0
9 12 1 0 0 0 0
11 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>
FDB022673
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1
> <INCHI_KEY>
GACTWZZMVMUKNG-KVTDHHQDSA-N
> <FORMULA>
C6H15O9P
> <MOLECULAR_WEIGHT>
262.1517
> <EXACT_MASS>
262.04536859
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
21.534527231330248
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-2.32
> <JCHEM_LOGP>
-3.8535848799999997
> <ALOGPS_LOGS>
-0.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.51775442851501
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919441062189174
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742116175053397
> <JCHEM_POLAR_SURFACE_AREA>
167.91
> <JCHEM_REFRACTIVITY>
49.27649999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.66e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
mannitol-1-phosphate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022673
> <GENERIC_NAME>
Mannitol 1-phosphate
$$$$