MG(0:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/0:0)
  Mrv1652309122103572D          

 30 30  0  0  1  0            999 V2000
   24.1452   -6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1839   -7.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2225   -6.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1451   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2610   -7.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1836   -8.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4691   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4691   -9.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7550   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0409   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3267   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5017   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7875   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0734   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2484   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5343   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8201   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9951   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2809   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5668   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7418   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0277   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3135   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3135   -7.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5994   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8852   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1711   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3461   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6319   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -8.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  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  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260558

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O5/c1-2-3-14-17-23-24(30-23)18-15-12-10-8-6-4-5-7-9-11-13-16-19-25(28)29-22(20-26)21-27/h3,5-8,11-15,22-24,26-27H,2,4,9-10,16-21H2,1H3/b7-5-,8-6-,13-11-,14-3-,15-12-

> <INCHI_KEY>
WIEZFJZXKUFKAT-ZYADFMMDSA-N

> <FORMULA>
C25H38O5

> <MOLECULAR_WEIGHT>
418.574

> <EXACT_MASS>
418.271924324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.760435131642225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoate

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
4.639925024666667

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619146331775

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.27837261992142

> <JCHEM_PKA_STRONGEST_BASIC>
-2.982769295942946

> <JCHEM_POLAR_SURFACE_AREA>
79.28999999999999

> <JCHEM_REFRACTIVITY>
126.8174

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0260558

> <GENERIC_NAME>
MG(0:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/0:0)

$$$$