Mrv1652303302019542D
49 48 0 0 1 0 999 V2000
21.2010 -3.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5259 -3.8413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.8508 -3.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8762 -3.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1757 -3.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9991 -4.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1137 -4.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4572 -3.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1716 -3.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8861 -3.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6006 -3.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3151 -3.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0296 -3.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7440 -3.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4585 -3.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1730 -3.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8874 -3.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6019 -3.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3164 -3.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0309 -3.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7454 -3.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4598 -3.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1743 -3.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8888 -3.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6032 -3.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3178 -3.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0322 -3.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7467 -3.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4612 -3.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4612 -2.6038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1385 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8530 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5675 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2820 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9964 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7110 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4254 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1399 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8544 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5688 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2833 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9978 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7123 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4268 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1412 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8557 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5702 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2846 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2846 -5.8584 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 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 5 1 0 0 0 0
29 30 2 0 0 0 0
32 31 1 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 1 0 0 0 0
36 35 1 0 0 0 0
37 36 1 0 0 0 0
38 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 1 0 0 0 0
49 48 2 0 0 0 0
6 48 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000964
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C43H84O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h41,44H,3-40H2,1-2H3/t41-/m0/s1
> <INCHI_KEY>
LRICPHWEMRWZJP-RWYGWLOXSA-N
> <FORMULA>
C43H84O5
> <MOLECULAR_WEIGHT>
681.1241
> <EXACT_MASS>
680.631875798
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
132
> <JCHEM_AVERAGE_POLARIZABILITY>
92.54285929724671
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(octadecanoyloxy)propyl docosanoate
> <ALOGPS_LOGP>
10.63
> <JCHEM_LOGP>
15.559643102000003
> <ALOGPS_LOGS>
-7.67
> <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>
204.5069
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.45e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000964
> <GENERIC_NAME>
DG(22:0/18:0/0:0)
$$$$