Mrv1652309112118572D
18 18 0 0 0 0 999 V2000
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -1.2375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.5230 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
5 10 1 0 0 0 0
8 11 1 0 0 0 0
11 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
11 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0256470
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)CC1=CC=C(C=C1)C(C)(C(O)=O)P(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H17O4P/c1-9(2)8-10-4-6-11(7-5-10)13(3,12(14)15)18(16)17/h4-7,9H,8H2,1-3H3,(H,14,15)
> <INCHI_KEY>
ZXIUZHKMKUFJIG-UHFFFAOYSA-N
> <FORMULA>
C13H17O4P
> <MOLECULAR_WEIGHT>
268.249
> <EXACT_MASS>
268.086446025
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
26.534800206364558
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[4-(2-methylpropyl)phenyl]-2-phosphopropanoic acid
> <ALOGPS_LOGP>
2.45
> <JCHEM_LOGP>
2.824
> <ALOGPS_LOGS>
-3.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.278090736939554
> <JCHEM_POLAR_SURFACE_AREA>
71.44
> <JCHEM_REFRACTIVITY>
67.7301
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.87e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(2-methylpropyl)phenyl]-2-phosphopropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$