Mrv1652311081916412D
16 16 0 0 0 0 999 V2000
9998.976110000.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.9752 9999.3017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.829710000.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.8307 9999.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.687810000.5389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.6878 9999.7139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.4025 9999.3014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.1169 9999.7139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10001.117010000.5389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.402410000.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.402510001.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.4024 9998.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.6876 9998.0656 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10000.0996 9997.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.9727 9998.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.2756 9997.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
5 1 1 1 0 0 0
6 2 1 6 0 0 0
8 4 1 6 0 0 0
9 3 1 6 0 0 0
10 11 1 6 0 0 0
12 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
7 12 1 1 0 0 0
M END
> <DATABASE_ID>
FDB022548
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/m0/s1
> <INCHI_KEY>
INAPMGSXUVUWAF-CNWJWELYSA-N
> <FORMULA>
C6H13O9P
> <MOLECULAR_WEIGHT>
260.1358
> <EXACT_MASS>
260.029718526
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
20.563720024288987
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-1.98
> <JCHEM_LOGP>
-3.9055756833333333
> <ALOGPS_LOGS>
-0.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.194111788919007
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1625722061585555
> <JCHEM_PKA_STRONGEST_BASIC>
-3.645813019693807
> <JCHEM_POLAR_SURFACE_AREA>
167.91
> <JCHEM_REFRACTIVITY>
46.64789999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.95e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
myo-inositol 4-phosphate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022548
> <GENERIC_NAME>
D-Myo-inositol 4-phosphate
$$$$