Mrv0541 02241201452D          

 26 25  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
    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   -4.9388    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
   12.1493   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8638   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5783   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2927   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0072   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7217   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4361   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1507   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8651   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5796   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2941   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0085   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7230   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7230   -4.1137    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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
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 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011570

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-/m0/s1

> <INCHI_KEY>
GGJRAQULURVTAJ-IWFQAGGASA-N

> <FORMULA>
C21H36O4

> <MOLECULAR_WEIGHT>
352.5081

> <EXACT_MASS>
352.26135964

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.18181036235573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
4.885412239666667

> <ALOGPS_LOGS>
-4.94

> <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>
106.65929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011570

> <GENERIC_NAME>
MG(18:3(9Z,12Z,15Z)/0:0/0:0)

$$$$