Mrv1652310061800292D          

 49 48  0  0  1  0            999 V2000
    8.1019   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    1.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    3.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  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  1  0  0  0  0
 21 14  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 36  2  0  0  0  0
 40 37  2  0  0  0  0
 41 34  1  0  0  0  0
 41 36  1  0  0  0  0
 35 42  1  1  0  0  0
 42 37  1  0  0  0  0
 43 10  1  0  0  0  0
 44 11  1  0  0  0  0
 45 12  1  0  0  0  0
 46 13  1  0  0  0  0
 47 16  1  0  0  0  0
 48 17  1  0  0  0  0
 35 49  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0007051

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(CO)OC(=O)CCCCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,35,38H,3-9,14-15,18-34H2,1-2H3/b12-10-,13-11-,17-16-/t35-/m0/s1

> <INCHI_KEY>
YMQRUULVAHFQLL-MJRSHOOBSA-N

> <FORMULA>
C37H66O5

> <MOLECULAR_WEIGHT>
590.9169

> <EXACT_MASS>
590.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
74.85501885158594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (11Z,14Z)-icosa-11,14-dienoate

> <ALOGPS_LOGP>
9.72

> <JCHEM_LOGP>
11.806466142000001

> <ALOGPS_LOGS>
-7.64

> <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>
180.25070000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007051

> <GENERIC_NAME>
DG(14:1(9Z)/20:2(11Z,14Z)/0:0)

> <SYNONYMS>
1-myristoleoyl-2-eicosadienoyl-sn-glycerol; DAG(14:1/20:2); DAG(14:1n5/20:2n6); DAG(14:1w5/20:2w6); DAG(34:3); DG(14:1/20:2); DG(14:1n5/20:2n6); DG(14:1w5/20:2w6); DG(34:3); Diacylglycerol; Diacylglycerol(14:1/20:2); Diacylglycerol(14:1n5/20:2n6); Diacylglycerol(14:1w5/20:2w6); Diacylglycerol(34:3); Diglyceride

$$$$