Untitled Document-5
Mrv1652303132023272D
28 27 0 0 0 0 999 V2000
4.6441 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 1.8563 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.9296 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 0.2062 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6.7875 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6605 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4855 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9296 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3585 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0730 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7875 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 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
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 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
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
12 28 2 0 0 0 0
1 12 1 0 0 0 0
M CHG 2 2 -1 8 1
M END
> <DATABASE_ID>
FDB023884
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCC\C=C\C(=O)OC(CC([O-])=O)C[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h17-18,21H,5-16,19-20H2,1-4H3/b18-17+
> <INCHI_KEY>
SOYNLLDADLOGAM-ISLYRVAYSA-N
> <FORMULA>
C23H43NO4
> <MOLECULAR_WEIGHT>
397.5918
> <EXACT_MASS>
397.319208869
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
71
> <JCHEM_AVERAGE_POLARIZABILITY>
49.16788998383875
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(2E)-hexadec-2-enoyloxy]-4-(trimethylazaniumyl)butanoate
> <ALOGPS_LOGP>
1.44
> <JCHEM_LOGP>
2.2647046771949206
> <ALOGPS_LOGS>
-7.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.171784931901458
> <JCHEM_PKA_STRONGEST_BASIC>
-6.812938595726752
> <JCHEM_POLAR_SURFACE_AREA>
66.43
> <JCHEM_REFRACTIVITY>
138.17000000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.49e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E)-hexadec-2-enoyloxy]-4-(trimethylammonio)butanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023884
> <GENERIC_NAME>
trans-Hexadec-2-enoyl carnitine
$$$$