Mrv1652309092223232D
20 20 0 0 0 0 999 V2000
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
0.3020 5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 4.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 4.7289 0.0000 O 0 5 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 O 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
0.8250 3.3000 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
2 5 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 2 0 0 0 0
8 10 1 0 0 0 0
6 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
14 19 1 0 0 0 0
6 20 1 0 0 0 0
M CHG 2 2 1 10 -1
M END
> <DATABASE_ID>
HMDB0341372
> <DATABASE_NAME>
hmdb
> <SMILES>
C[N+](C)(C)CC(O)(CC([O-])=O)C(=O)CC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO4/c1-16(2,3)11-15(20,10-14(18)19)13(17)9-12-7-5-4-6-8-12/h4-8,20H,9-11H2,1-3H3
> <INCHI_KEY>
YNXPNLZXWNAYEE-UHFFFAOYSA-N
> <FORMULA>
C15H21NO4
> <MOLECULAR_WEIGHT>
279.336
> <EXACT_MASS>
279.14705816
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
29.51382245954628
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-hydroxy-4-oxo-5-phenyl-3-[(trimethylazaniumyl)methyl]pentanoate
> <JCHEM_LOGP>
-3.017410248471746
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.430709623522782
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.239657120887187
> <JCHEM_PKA_STRONGEST_BASIC>
-4.482413180674572
> <JCHEM_POLAR_SURFACE_AREA>
77.42999999999999
> <JCHEM_REFRACTIVITY>
97.88270000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-oxo-5-phenyl-3-[(trimethylammonio)methyl]pentanoate
> <JCHEM_VEBER_RULE>
0
$$$$