Mrv0541 02231221052D
41 40 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
9.2272 -4.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9416 -4.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6561 -4.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3706 -4.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0851 -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
13.5140 -4.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2285 -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
15.6574 -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
10.0506 -5.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7651 -6.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4796 -5.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1940 -6.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9085 -5.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6230 -6.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3375 -5.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0519 -6.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7664 -5.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4809 -6.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1953 -5.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9098 -6.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6243 -5.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3387 -6.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0532 -5.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7677 -6.0647 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
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
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 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 6 1 0 0 0 0
40 41 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001514
> <DATABASE_NAME>
M2MDB
> <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-/m0/s1
> <INCHI_KEY>
JEJLGIQLPYYGEE-XIFFEERXSA-N
> <FORMULA>
C35H68O5
> <MOLECULAR_WEIGHT>
568.9114
> <EXACT_MASS>
568.506675286
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
75.44017068049487
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-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>
167.6989
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.04e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21105
> <GENERIC_NAME>
1,2-Diacyl-sn-glycerol (dihexadecanoyl, n-C16:0)
$$$$