Mrv1652305221921412D          

 47 46  0  0  1  0            999 V2000
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  -10.1724    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1724    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4579    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4579    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7434    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7434    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4039    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4039    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4566    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7421    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0276    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB024342

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24,26,30,32,39,42H,3-10,12,15,19,22-23,25,27-29,31,33-38H2,1-2H3/t39-/m0/s1

> <INCHI_KEY>
GIZFOGBABDKCFB-KDXMTYKHSA-N

> <FORMULA>
C41H68O5

> <MOLECULAR_WEIGHT>
640.9756

> <EXACT_MASS>
640.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.01592170244353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(hexadec-9-enoyloxy)-3-hydroxypropan-2-yl docosa-4,7,10,13,16-pentaenoate

> <ALOGPS_LOGP>
9.29

> <JCHEM_LOGP>
12.498975832

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577783786931047

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834773715963587

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
202.00450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(hexadec-9-enoyloxy)-3-hydroxypropan-2-yl docosa-4,7,10,13,16-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024342

> <GENERIC_NAME>
DG(16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

$$$$