Mrv0541 02241201452D          

 30 29  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
    6.6128   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3273   -6.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0419   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4710   -6.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9000   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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  6  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011557

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C(CO)(CO)OC(=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)29-24(22-26)23-27/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-

> <INCHI_KEY>
NHNGEAQTTQPSCX-KUBAVDMBSA-N

> <FORMULA>
C25H38O4

> <MOLECULAR_WEIGHT>
402.5668

> <EXACT_MASS>
402.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.776742741575916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
5.577921929666667

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619146331775

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.27837261992142

> <JCHEM_PKA_STRONGEST_BASIC>
-2.982769295942946

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
128.41310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011557

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

$$$$