Mrv0541 02271200292D
23 22 0 0 0 0 999 V2000
8.6068 -13.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4318 -13.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8443 -12.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6693 -12.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0818 -11.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9068 -11.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3193 -11.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1442 -11.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5567 -10.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3817 -10.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7942 -9.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6192 -9.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0317 -9.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8567 -9.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2692 -8.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0942 -8.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5067 -9.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5067 -7.6445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.3317 -7.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7442 -8.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5692 -8.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7442 -6.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3317 -6.2160 0.0000 O 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
4 5 1 0 0 0 0
5 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
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 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 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029624
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCC(=O)NC(CO)CO
> <INCHI_IDENTIFIER>
InChI=1S/C19H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)20-18(16-21)17-22/h18,21-22H,2-17H2,1H3,(H,20,23)
> <INCHI_KEY>
MZUNFYMZKTWADX-UHFFFAOYSA-N
> <FORMULA>
C19H39NO3
> <MOLECULAR_WEIGHT>
329.5179
> <EXACT_MASS>
329.292994119
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
42.77306540517992
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-(1,3-dihydroxypropan-2-yl)hexadecanamide
> <ALOGPS_LOGP>
5.26
> <JCHEM_LOGP>
4.352879275666668
> <ALOGPS_LOGS>
-4.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.748664326392689
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.904068395049958
> <JCHEM_PKA_STRONGEST_BASIC>
-0.2542370200509819
> <JCHEM_POLAR_SURFACE_AREA>
69.56
> <JCHEM_REFRACTIVITY>
96.05729999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.86e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-dihydroxypropan-2-yl)hexadecanamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029624
> <GENERIC_NAME>
Palmitoyl serinol
$$$$