Mrv0541 02241201462D          

 30 29  0  0  1  0            999 V2000
   23.4628   -4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7878   -5.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1126   -4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1380   -5.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4375   -5.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3308   -5.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3055   -5.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1479   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2914   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0059   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7203   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4348   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5783   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2927   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011585

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h6-7,9-10,12-13,15-16,18-19,24,26-27H,2-5,8,11,14,17,20-23H2,1H3/b7-6-,10-9-,13-12-,16-15-,19-18-/t24-/m0/s1

> <INCHI_KEY>
HDIQCISTZKHUDO-AJWITYRPSA-N

> <FORMULA>
C25H40O4

> <MOLECULAR_WEIGHT>
404.5827

> <EXACT_MASS>
404.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.23671106892536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
5.9398435863333345

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713280021838

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245563416168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686843376814256

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
127.2965

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011585

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

$$$$