Untitled Document-3
Mrv0541 02231220332D
29 28 0 0 0 0 999 V2000
5.0013 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.8563 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.2868 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 0.2062 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6.8427 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0177 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -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 1 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
27 28 1 0 0 0 0
12 29 2 0 0 0 0
1 12 1 0 0 0 0
M CHG 2 2 -1 8 1
M END
> <DATABASE_ID>
FDB023836
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C24H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h22H,5-21H2,1-4H3
> <INCHI_KEY>
DWSFAVOTORHAAL-UHFFFAOYSA-N
> <FORMULA>
C24H47NO4
> <MOLECULAR_WEIGHT>
413.6343
> <EXACT_MASS>
413.350508997
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
52.161148214783466
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(heptadecanoyloxy)-4-(trimethylazaniumyl)butanoate
> <ALOGPS_LOGP>
2.17
> <JCHEM_LOGP>
2.47811651919492
> <ALOGPS_LOGS>
-7.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658
> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022333
> <JCHEM_POLAR_SURFACE_AREA>
66.43
> <JCHEM_REFRACTIVITY>
141.67770000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.05e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
heptadecanoyl carnitine
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023836
> <GENERIC_NAME>
Heptadecanoyl carnitine
$$$$