Mrv0541 10101207432D
36 35 0 0 0 0 999 V2000
4.8330 9.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0704 9.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9614 10.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4166 9.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6539 9.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0002 8.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5838 8.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1789 9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8327 8.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7237 7.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3774 7.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1401 7.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2491 8.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0118 8.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1207 9.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4868 9.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2495 9.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3584 8.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1211 8.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9032 10.0430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6659 9.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7748 8.9107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3196 10.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0823 9.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7361 10.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4987 10.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6077 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9540 8.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0629 7.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8256 7.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4793 8.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2420 7.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8958 8.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6585 8.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3122 8.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 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
1 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
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 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 30 2 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
M END
> <DATABASE_ID>
M2MDB001517
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCC\C=C/CCCCCC(=O)OCC(CO)OC(=O)CCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C31H56O5/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/h13-16,29,32H,3-12,17-28H2,1-2H3/b15-13-,16-14-
> <INCHI_KEY>
BGFRYQUZVKRYLY-VMNXYWKNSA-N
> <FORMULA>
C31H56O5
> <MOLECULAR_WEIGHT>
508.7733
> <EXACT_MASS>
508.412774902
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
64.35078718164814
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-hydroxy-3-[(7Z)-tetradec-7-enoyloxy]propan-2-yl (7Z)-tetradec-7-enoate
> <ALOGPS_LOGP>
8.63
> <JCHEM_LOGP>
9.500975808666666
> <ALOGPS_LOGS>
-7.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572554
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755655
> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001
> <JCHEM_REFRACTIVITY>
151.5281
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.58e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-[(7Z)-tetradec-7-enoyloxy]propan-2-yl (7Z)-tetradec-7-enoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21108
> <GENERIC_NAME>
1,2-Diacyl-sn-glycerol (ditetradec-7-enoyl, n-C14:1)
$$$$