MG(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/0:0/0:0)
  Mrv1652309122103532D          

 30 30  0  0  1  0            999 V2000
   24.1444   -6.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2217   -6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1443   -5.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2603   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1828   -8.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8317   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1176   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4035   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5785   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8644   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1503   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3253   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8971   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0721   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3579   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6438   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8188   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1047   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3906   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3906   -7.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6765   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950   -6.6226    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  6  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  7  5  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>
HMDB0260506

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@@H](O)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)29-21-22(27)20-26/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-/t22-,23?,24?/m0/s1

> <INCHI_KEY>
CMSCPURQKLJXKI-WQOMKELKSA-N

> <FORMULA>
C25H38O5

> <MOLECULAR_WEIGHT>
418.574

> <EXACT_MASS>
418.271924324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.75144726844602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.639925024666667

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713280021838

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245563416168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686843376814256

> <JCHEM_POLAR_SURFACE_AREA>
79.28999999999999

> <JCHEM_REFRACTIVITY>
126.8174

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (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>
HMDB0260506

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

$$$$