Mrv1652309092223482D
19 18 0 0 0 0 999 V2000
2.0625 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -0.3316 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.0625 -0.3316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 2.5559 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3480 0.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6336 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6336 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0809 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7954 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2243 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2243 -1.1566 0.0000 C 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
3 4 1 0 0 0 0
3 5 2 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
1 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
M CHG 2 4 -1 7 1
M END
> <DATABASE_ID>
HMDB0341434
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC\C=C\C(=O)OC(CC([O-])=O)C[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO4/c1-5-6-7-8-9-14(18)19-12(10-13(16)17)11-15(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3/b9-8+
> <INCHI_KEY>
SINCLVXIUJMWSH-CMDGGOBGSA-N
> <FORMULA>
C14H25NO4
> <MOLECULAR_WEIGHT>
271.357
> <EXACT_MASS>
271.178358289
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
30.393134288301013
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(2E)-hept-2-enoyloxy]-4-(trimethylazaniumyl)butanoate
> <JCHEM_LOGP>
-1.7364133078050785
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.171784931901458
> <JCHEM_PKA_STRONGEST_BASIC>
-6.812938563966494
> <JCHEM_POLAR_SURFACE_AREA>
66.43
> <JCHEM_REFRACTIVITY>
96.761
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E)-hept-2-enoyloxy]-4-(trimethylammonio)butanoate
> <JCHEM_VEBER_RULE>
0
$$$$