Mrv0541 02241201462D          

 28 27  0  0  1  0            999 V2000
   23.4645   -4.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7895   -5.3517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1142   -4.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1398   -5.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4391   -5.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3325   -5.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3072   -5.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5775   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0066   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1502   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5793   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2938   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0083   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7229   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4373   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1520   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8664   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5810   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2955   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0100   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7245   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7245   -4.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  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
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  5  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011579

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h3-4,6-7,9-10,12-13,22,24-25H,2,5,8,11,14-21H2,1H3/b4-3-,7-6-,10-9-,13-12-/t22-/m0/s1

> <INCHI_KEY>
LWXLRBPWKGXXED-FZLOBDGKSA-N

> <FORMULA>
C23H38O4

> <MOLECULAR_WEIGHT>
378.5454

> <EXACT_MASS>
378.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.27418745782232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
5.412627913000001

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
116.97789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0011579

> <GENERIC_NAME>
MG(20:4(8Z,11Z,14Z,17Z)/0:0/0:0)

> <SYNONYMS>
1-(8Z,11Z,14Z,17Z-Eicosapentaenoyl)-rac-glycerol; 1-Eicsoate; 1-Eicsoatetraenoyl-glycerol; 1-Eicsoic acid; 1-Monoacylglyceride; 1-Monoacylglycerol; a-Monoacylglycerol; alpha-Monoacylglycerol; MAG(20:4); MAG(20:4/0:0); MAG(20:4n3/0:0); MAG(20:4w3/0:0); MG(20:4); MG(20:4/0:0); MG(20:4n3/0:0); MG(20:4w3/0:0)

$$$$