MG(0:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)/0:0)
  Mrv1652309122103572D          

 30 29  0  0  1  0            999 V2000
   24.1446   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1834   -7.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1445   -5.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2605   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1830   -8.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4686   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4686   -9.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7544   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0403   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3262   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3262   -7.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6121   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7871   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0730   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2480   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8197   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9947   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2806   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5665   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7415   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0274   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4882   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7741   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0600   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2350   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067   -8.1448    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  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  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>
HMDB0260553

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(28)19-20-25(29)30-24(21-26)22-27/h3-4,6-7,9-10,12-13,15-18,23-24,26-28H,2,5,8,11,14,19-22H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17-

> <INCHI_KEY>
ZLCHZZDHNZFMPG-JGDWKEERSA-N

> <FORMULA>
C25H38O5

> <MOLECULAR_WEIGHT>
418.574

> <EXACT_MASS>
418.271924324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.51024321754893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.347110862666666

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.71787454090595

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.178517471299333

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8574545190296448

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
129.92860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0260553

> <GENERIC_NAME>
MG(0:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)/0:0)

$$$$