Mrv0541 02231221002D
37 36 0 0 1 0 999 V2000
17.5081 -3.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8330 -4.2636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1579 -3.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1832 -4.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4827 -4.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3062 -5.0432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3034 -5.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0179 -5.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7324 -5.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4468 -5.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1613 -5.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8758 -5.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5903 -5.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3048 -5.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0192 -5.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7338 -5.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4482 -5.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1627 -5.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8772 -5.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5916 -5.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5916 -6.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4800 -4.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1945 -3.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9090 -4.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6234 -3.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3379 -4.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0524 -3.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7669 -4.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4814 -3.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1958 -4.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9103 -3.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6248 -4.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3393 -3.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0537 -4.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7682 -3.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7682 -3.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4207 -5.0729 0.0000 H 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
8 7 1 0 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 2 0 0 0 0
6 20 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 1 0 0 0 0
27 26 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 2 0 0 0 0
5 35 1 0 0 0 0
2 37 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001518
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1
> <INCHI_KEY>
JFBCSFJKETUREV-LJAQVGFWSA-N
> <FORMULA>
C31H60O5
> <MOLECULAR_WEIGHT>
512.8051
> <EXACT_MASS>
512.44407503
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
66.13987259583948
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl tetradecanoate
> <ALOGPS_LOGP>
9.19
> <JCHEM_LOGP>
10.224819122
> <ALOGPS_LOGS>
-7.26
> <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>
149.2949
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.80e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21109
> <GENERIC_NAME>
1,2-Diacyl-sn-glycerol (ditetradecanoyl, n-C14:0)
$$$$