Mrv1652305221922272D          

 55 54  0  0  1  0            999 V2000
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   12.4855    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2078    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.2078    3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.4933    4.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0579    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7724    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7788    5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.0644    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.3499    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6354    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9210    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2065    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4920    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.7775    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7737    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0631    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4881    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3486    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2026    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.2052    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0605    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.0618    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894    7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3473    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB025033

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H94O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(51)53-46-47(45-50)54-49(52)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h17,19,47,50H,3-16,18,20-46H2,1-2H3/t47-/m0/s1

> <INCHI_KEY>
UPVGABFSGSPFCU-MFERNQICSA-N

> <FORMULA>
C49H94O5

> <MOLECULAR_WEIGHT>
763.2677

> <EXACT_MASS>
762.710126118

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
104.08608808048393

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(docosanoyloxy)-3-hydroxypropyl tetracos-15-enoate

> <ALOGPS_LOGP>
10.89

> <JCHEM_LOGP>
17.865133435333334

> <ALOGPS_LOGS>
-7.79

> <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>
233.22950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(docosanoyloxy)-3-hydroxypropyl tetracos-15-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025033

> <GENERIC_NAME>
DG(24:1(15Z)/22:0/0:0)

$$$$