Mrv0541 02251208212D
29 28 0 0 1 0 999 V2000
6.8496 -7.4424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8496 -6.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1351 -7.8549 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
5.4206 -8.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5476 -8.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7226 -7.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5641 -7.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5641 -6.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5641 -5.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8496 -4.9674 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
8.2785 -4.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2799 -7.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5654 -7.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8510 -7.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1365 -7.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4220 -7.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7075 -7.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9930 -7.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2785 -7.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2785 -6.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9944 -7.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7089 -7.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4234 -7.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1378 -7.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8523 -7.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5668 -7.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2812 -7.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9957 -7.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9930 -8.6799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
1 3 1 0 0 0 0
4 3 1 0 0 0 0
5 3 1 0 0 0 0
6 3 1 0 0 0 0
1 7 1 6 0 0 0
8 2 1 0 0 0 0
10 9 1 0 0 0 0
9 11 2 0 0 0 0
8 9 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 7 1 0 0 0 0
19 20 2 0 0 0 0
21 12 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 18 1 0 0 0 0
M CHG 2 3 1 10 -1
M END
> <DATABASE_ID>
FDB029397
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCC(O)C(=O)O[C@@H](CCC([O-])=O)[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C23H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23(28)29-21(24(2,3)4)18-19-22(26)27/h20-21,25H,5-19H2,1-4H3/t20?,21-/m0/s1
> <INCHI_KEY>
ALAYOLIEZSXQPY-LBAQZLPGSA-N
> <FORMULA>
C23H45NO5
> <MOLECULAR_WEIGHT>
415.6071
> <EXACT_MASS>
415.329773555
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
51.16927707665049
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-[(2-hydroxyhexadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate
> <ALOGPS_LOGP>
0.86
> <JCHEM_LOGP>
1.4885526728615868
> <ALOGPS_LOGS>
-6.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.686081475616401
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.059197528663171
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8109120982738913
> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001
> <JCHEM_REFRACTIVITY>
138.50170000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.44e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2-hydroxyhexadecanoyl)oxy]-4-(trimethylammonio)butanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029397
> <GENERIC_NAME>
2-Hydroxyhexadecanoylcarnitine
$$$$