Mrv1652303062020202D
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
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
10001.8307 9999.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.8302 9998.4784 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10002.6533 9998.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.1158 9998.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.2412 9997.7653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
5 6 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
4 1 1 1 0 0 0
5 2 1 6 0 0 0
8 3 1 6 0 0 0
9 10 1 6 0 0 0
6 11 1 1 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 6 0 0 0
M END
> <DATABASE_ID>
YMDB00792
> <DATABASE_NAME>
YMDB
> <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-PTQMNWPWSA-N
> <FORMULA>
C6H13O9P
> <MOLECULAR_WEIGHT>
260.1358
> <EXACT_MASS>
260.029718526
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
20.634480013236395
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(1R,2S,3R,4R,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>
46.6479
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.95e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
myo-inositol 1-phosphate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00792
> <GENERIC_NAME>
Myo-inositol 1-phosphate
> <SYNONYMS>
1-(dihydrogen phosphate) DL-myo-Inositol; 1-(dihydrogen phosphate) myo-Inositol; DL-myo-Inositol 1-phosphate; myo-Inositol 1-monophosphate; myo-Inositol 1-phosphate; myo-Inositol-1-phosphate; Myoinositol 1-phosphate; Myoinositol 1-phosphic acid
$$$$