Mrv0541 02231221102D          

 49 48  0  0  1  0            999 V2000
   20.8770   -3.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2019   -3.9384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5267   -3.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5522   -3.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8515   -3.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6750   -4.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7896   -4.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904   -3.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7048   -3.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -3.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1338   -3.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8484   -3.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5629   -3.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2774   -3.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9919   -3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7064   -3.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210   -3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1354   -3.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8500   -3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5645   -3.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2790   -3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9935   -3.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7080   -3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4225   -3.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1370   -3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1370   -2.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710   -4.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854   -5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000   -5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -4.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289   -5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2434   -5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9578   -4.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6723   -5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3868   -5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1013   -4.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8158   -5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302   -5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2447   -4.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9592   -5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6737   -5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3881   -4.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1026   -5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8171   -4.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5316   -5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2461   -4.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9605   -5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9605   -5.9555    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  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  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 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  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
  5 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48  6  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007207

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,26,28,41,44H,3-4,6,8-10,12,15,18,20,23-25,27,29-40H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,22-21-,28-26-/t41-/m0/s1

> <INCHI_KEY>
ZEMYNAGHMFXKOF-VTNHKWKHSA-N

> <FORMULA>
C43H72O5

> <MOLECULAR_WEIGHT>
669.0288

> <EXACT_MASS>
668.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
83.91963925918988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
9.65

> <JCHEM_LOGP>
13.388113161999998

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755655

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
211.20650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007207

> <GENERIC_NAME>
DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <SYNONYMS>
1-vaccenoyl-2-docosapentaenoyl-sn-glycerol; DAG(18:1/22:5); DAG(18:1n7/22:5n3); DAG(18:1w7/22:5w3); DAG(40:6); DG(18:1/22:5); DG(18:1n7/22:5n3); DG(18:1w7/22:5w3); DG(40:6); Diacylglycerol; Diacylglycerol(18:1/22:5); Diacylglycerol(18:1n7/22:5n3); Diacylglycerol(18:1w7/22:5w3); Diacylglycerol(40:6); Diglyceride

$$$$