Mrv0541 02231221282D          

 43 42  0  0  1  0            999 V2000
   20.0420   -7.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3670   -7.8190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6918   -7.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7172   -7.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0167   -7.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8401   -8.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9547   -8.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -7.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416   -7.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560   -7.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8705   -7.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5850   -7.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -7.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140   -7.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285   -7.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4429   -7.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1574   -7.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8719   -7.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863   -7.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3009   -7.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0153   -7.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7298   -7.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4443   -7.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1587   -7.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8732   -7.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5877   -7.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3021   -7.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3021   -6.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -8.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5519   -9.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664   -8.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9808   -9.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6954   -8.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4098   -9.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1243   -8.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8388   -9.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5533   -8.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2677   -9.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9822   -8.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6967   -9.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4112   -8.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1257   -9.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1257   -9.8361    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  5  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42  6  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007530

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,35,38H,3-4,6,8-10,12,14-15,18,21-34H2,1-2H3/b7-5-,13-11-,17-16-,20-19-/t35-/m0/s1

> <INCHI_KEY>
OSJZKMLDRVKCSL-LAOUYMLRSA-N

> <FORMULA>
C37H64O5

> <MOLECULAR_WEIGHT>
588.9011

> <EXACT_MASS>
588.475375158

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
74.01213533784434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

> <JCHEM_LOGP>
11.444544485333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
181.36730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007530

> <GENERIC_NAME>
DG(20:4(8Z,11Z,14Z,17Z)/14:0/0:0)

> <SYNONYMS>
1-eicsoate; 1-eicsoatetraenoyl-2-myristoyl-sn-glycerol; 1-eicsoic acid; DAG(20:4/14:0); DAG(20:4n3/14:0); DAG(20:4w3/14:0); DAG(34:4); DG(20:4/14:0); DG(20:4n3/14:0); DG(20:4w3/14:0); DG(34:4); Diacylglycerol; Diacylglycerol(20:4/14:0); Diacylglycerol(20:4n3/14:0); Diacylglycerol(20:4w3/14:0); Diacylglycerol(34:4); Diglyceride

$$$$