Mrv1652303302019482D
45 44 0 0 1 0 999 V2000
22.6840 -4.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0090 -4.8726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.3338 -4.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3592 -4.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6587 -4.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4821 -5.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5967 -5.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7981 -4.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5126 -4.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2271 -4.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9415 -4.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6560 -4.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3705 -4.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0850 -4.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7995 -4.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5139 -4.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2284 -4.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9429 -4.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6573 -4.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3719 -4.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0863 -4.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8008 -4.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5153 -4.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2297 -4.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9442 -4.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9442 -3.6351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6216 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3360 -6.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0505 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7650 -6.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4795 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1940 -6.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9085 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6229 -6.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3374 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0519 -6.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7663 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4808 -6.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1953 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9098 -6.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6243 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3387 -6.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0532 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7677 -6.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7677 -6.8897 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
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 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 2 0 0 0 0
5 25 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 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 2 0 0 0 0
6 44 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001861
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1
> <INCHI_KEY>
UHUSDOQQWJGJQS-QNGWXLTQSA-N
> <FORMULA>
C39H76O5
> <MOLECULAR_WEIGHT>
625.0177
> <EXACT_MASS>
624.569275542
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
120
> <JCHEM_AVERAGE_POLARIZABILITY>
83.20329128351689
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadecanoate
> <ALOGPS_LOGP>
10.36
> <JCHEM_LOGP>
13.781368442000002
> <ALOGPS_LOGS>
-7.57
> <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>
186.1029
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.68e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
diacyl glycerol
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21466
> <GENERIC_NAME>
1,2-Dioctadecanoyl-sn-glycerol
$$$$