Mrv0541 02241201462D          

 30 29  0  0  1  0            999 V2000
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   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
    5.7194   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5775   -4.9392    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
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M  END
> <DATABASE_ID>
BMDB0011587

> <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/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O4/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/h3-4,6-7,9-10,12-13,15-16,18-19,24,26-27H,2,5,8,11,14,17,20-23H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t24-/m0/s1

> <INCHI_KEY>
JWPHORDRFVRZPP-PJEZTNATSA-N

> <FORMULA>
C25H38O4

> <MOLECULAR_WEIGHT>
402.5668

> <EXACT_MASS>
402.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.26857186420126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
5.577921929666667

> <ALOGPS_LOGS>
-5.55

> <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>
128.41310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011587

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

$$$$