
  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

$$$$
