Mrv1652303302020102D
24 23 0 0 1 0 999 V2000
22.4141 -6.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7390 -7.3229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.0638 -6.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0892 -7.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3887 -7.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2821 -7.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2568 -7.9225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9572 -7.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6717 -6.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3862 -7.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1006 -6.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8151 -7.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5295 -6.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2440 -7.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9585 -6.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6730 -7.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3874 -6.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1019 -7.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8163 -6.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5308 -7.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2453 -6.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9597 -7.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6743 -6.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6743 -6.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 6 0 0 0
2 7 1 1 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 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 5 1 0 0 0 0
23 24 2 0 0 0 0
M END
> <DATABASE_ID>
FDB028277
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1
> <INCHI_KEY>
QHZLMUACJMDIAE-SFHVURJKSA-N
> <FORMULA>
C19H38O4
> <MOLECULAR_WEIGHT>
330.5026
> <EXACT_MASS>
330.277009704
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
61
> <JCHEM_AVERAGE_POLARIZABILITY>
42.310638658789784
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl hexadecanoate
> <ALOGPS_LOGP>
5.73
> <JCHEM_LOGP>
5.082039879666667
> <ALOGPS_LOGS>
-4.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.561713304317518
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082
> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288
> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999
> <JCHEM_REFRACTIVITY>
94.10749999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.70e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl hexadecanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028277
> <GENERIC_NAME>
MG(16:0/0:0/0:0)
$$$$