Mrv1652305221921472D          

 49 48  0  0  1  0            999 V2000
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  -11.9033    7.6974    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
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB024429

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,41,44H,3-4,6,8-10,12,14-16,20,24-25,27,29-40H2,1-2H3/t41-/m0/s1

> <INCHI_KEY>
OPNGKSOAWMNPIR-RWYGWLOXSA-N

> <FORMULA>
C43H72O5

> <MOLECULAR_WEIGHT>
669.0288

> <EXACT_MASS>
668.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
83.79136764256957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
9.66

> <JCHEM_LOGP>
13.388113161999998

> <ALOGPS_LOGS>
-7.74

> <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>
72.83

> <JCHEM_REFRACTIVITY>
211.20650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl docosa-7,10,13,16,19-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024429

> <GENERIC_NAME>
DG(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

$$$$