Mrv0541 02241201452D          

 32 31  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
    5.1837   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -6.3341    0.0000 C   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   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0419   -6.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7564   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4709   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1855   -6.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9000   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6145   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3291   -6.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7581   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4727   -6.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1871   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9017   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6162   -6.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4744   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1889   -6.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9034   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6180   -6.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6180   -7.1591    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
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 20 19  2  0  0  0  0
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 23 22  2  0  0  0  0
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 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
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 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31  6  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011560

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C(CO)(CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-26(24-28)25-29/h3-4,6-7,9-10,12-13,15-16,18-19,26,28-29H,2,5,8,11,14,17,20-25H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

> <INCHI_KEY>
WMUDCZHZTVTGRX-KUBAVDMBSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.62

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.06136979303546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
6.467059259666668

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.97961936953455

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843548581

> <JCHEM_PKA_STRONGEST_BASIC>
-2.982769198128425

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
137.61510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011560

> <GENERIC_NAME>
MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)

$$$$