Mrv0541 02231221062D          

 39 38  0  0  1  0            999 V2000
   25.6177   -4.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9426   -4.7042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2675   -4.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2929   -4.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5924   -4.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4158   -5.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5304   -5.5135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5899   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3043   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0188   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7333   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4477   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1622   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8767   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5911   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3056   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0200   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7345   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4490   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1634   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8779   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8779   -3.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4131   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1276   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8421   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5565   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2711   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9855   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7000   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4145   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1289   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8434   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5579   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2723   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9869   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7013   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7013   -6.7213    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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  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  5  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  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  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  6  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007125

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H60O5/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h10,12-13,15,31,34H,3-9,11,14,16-30H2,1-2H3/b12-10-,15-13-/t31-/m0/s1

> <INCHI_KEY>
QLNBBFHLOKNQAA-VMNLQMMRSA-N

> <FORMULA>
C33H60O5

> <MOLECULAR_WEIGHT>
536.8265

> <EXACT_MASS>
536.44407503

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
68.24265413005328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (9Z)-hexadec-9-enoate

> <ALOGPS_LOGP>
9.22

> <JCHEM_LOGP>
10.390113138666667

> <ALOGPS_LOGS>
-7.46

> <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>
160.73010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007125

> <GENERIC_NAME>
DG(16:1(9Z)/14:1(9Z)/0:0)

> <SYNONYMS>
1-palmitoleoyl-2-myristoleoyl-sn-glycerol; DAG(16:1/14:1); DAG(16:1n7/14:1n5); DAG(16:1w7/14:1w5); DAG(30:2); DG(16:1/14:1); DG(16:1n7/14:1n5); DG(16:1w7/14:1w5); DG(30:2); Diacylglycerol; Diacylglycerol(16:1/14:1); Diacylglycerol(16:1n7/14:1n5); Diacylglycerol(16:1w7/14:1w5); Diacylglycerol(30:2); Diglyceride

$$$$