Mrv0541 02241201462D          

 32 31  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
    4.2900   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190   -5.3513    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   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0058   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7203   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4348   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1493   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8637   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5782   -4.9388    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
   15.0071   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7217   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4361   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1506   -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
   18.5795   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2940   -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
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  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
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31  5  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011590

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](O)(CO)COC(=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)31-25-26(29)24-28/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-/t26-/m0/s1

> <INCHI_KEY>
SPDDTJMNQZVMGO-FJXNLOIUSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.62

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.56747526298808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
6.467059259666668

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317003

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765316588

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686843369722915

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
137.61510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011590

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

$$$$