Mrv1572004261607042D          

 47 46  0  0  1  0            999 V2000
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   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5309    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
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  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
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 35 47  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036400

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(CO)OC(=O)CCCCCCCCC\C([H])=C(/[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h10,12,16-17,35,38H,3-9,11,13-15,18-34H2,1-2H3/b12-10+,17-16+/t35-/m0/s1

> <INCHI_KEY>
ICKXCACAKBBHBX-KZIXNEPOSA-N

> <FORMULA>
C37H68O5

> <MOLECULAR_WEIGHT>
592.946

> <EXACT_MASS>
592.50667529

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.77618728922015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(9E)-tetradec-9-enoyloxy]propan-2-yl (11E)-icos-11-enoate

> <ALOGPS_LOGP>
9.98

> <JCHEM_LOGP>
12.168387798666664

> <ALOGPS_LOGS>
-7.63

> <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>
179.13410000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(9E)-tetradec-9-enoyloxy]propan-2-yl (11E)-icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(14:1(9Z)/20:1(11Z)/0:0)

$$$$