Mrv0541 02251208212D
29 28 0 0 1 0 999 V2000
14.2911 -3.5716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0056 -3.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5766 -3.1591 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
12.8622 -2.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1641 -3.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9891 -2.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2911 -4.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7201 -3.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4346 -3.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4346 -2.3341 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
17.1491 -3.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5754 -4.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2898 -4.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0043 -4.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7188 -4.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4332 -4.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1477 -4.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8622 -4.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5766 -4.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5766 -5.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1477 -5.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8609 -4.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1464 -4.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4320 -4.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7175 -4.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0030 -4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2885 -4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5740 -4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8596 -4.3965 0.0000 C 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 17 1 0 0 0 0
22 12 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 28 1 0 0 0 0
M CHG 2 3 1 10 -1
M END
> <DATABASE_ID>
FDB029396
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCC(O)CC(=O)O[C@@H](CCC([O-])=O)[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C23H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)19-23(28)29-21(24(2,3)4)17-18-22(26)27/h20-21,25H,5-19H2,1-4H3/t20?,21-/m0/s1
> <INCHI_KEY>
MHJOYNGEDDXLLU-LBAQZLPGSA-N
> <FORMULA>
C23H45NO5
> <MOLECULAR_WEIGHT>
415.6071
> <EXACT_MASS>
415.329773555
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
50.68469685290942
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-[(3-hydroxyhexadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate
> <ALOGPS_LOGP>
0.86
> <JCHEM_LOGP>
1.1288075265282536
> <ALOGPS_LOGS>
-6.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.9997944192042
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.059197530295237
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7988899230873363
> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001
> <JCHEM_REFRACTIVITY>
138.525
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.89e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(3-hydroxyhexadecanoyl)oxy]-4-(trimethylammonio)butanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029396
> <GENERIC_NAME>
3-Hydroxyhexadecanoylcarnitine
$$$$