Mrv1652303302019482D
41 40 0 0 1 0 999 V2000
-11.7414 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2650 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0270 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5506 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8361 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5980 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1216 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8836 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4072 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1691 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6927 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4546 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9782 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7401 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2637 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0257 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5493 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3112 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8348 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5967 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1203 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8823 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4059 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4533 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9769 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1190 -7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4046 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1190 -6.4302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0244 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5480 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 -5.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5480 -7.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3099 -6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4046 -6.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
33 31 1 0 0 0 0
33 32 1 0 0 0 0
34 29 1 0 0 0 0
35 30 1 0 0 0 0
36 31 1 0 0 0 0
37 34 2 0 0 0 0
38 35 2 0 0 0 0
39 32 1 0 0 0 0
39 34 1 0 0 0 0
33 40 1 1 0 0 0
40 35 1 0 0 0 0
33 41 1 1 0 0 0
M END
> <DATABASE_ID>
FDB024292
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m1/s1
> <INCHI_KEY>
JEJLGIQLPYYGEE-MGBGTMOVSA-N
> <FORMULA>
C35H68O5
> <MOLECULAR_WEIGHT>
568.9114
> <EXACT_MASS>
568.506675286
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
108
> <JCHEM_AVERAGE_POLARIZABILITY>
76.12248156725536
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl hexadecanoate
> <ALOGPS_LOGP>
9.91
> <JCHEM_LOGP>
12.003093782
> <ALOGPS_LOGS>
-7.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557
> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563
> <JCHEM_POLAR_SURFACE_AREA>
72.83
> <JCHEM_REFRACTIVITY>
167.69890000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.04e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl hexadecanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024292
> <GENERIC_NAME>
DG(16:0/16:0/0:0)
$$$$