Mrv1652310061800292D          

 49 48  0  0  1  0            999 V2000
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   23.6368   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9223   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9223   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2078   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2078   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4934   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4934   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7789   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0644   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3499   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6355   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9210   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2065   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7789   -1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3461   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -3.2704    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
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M  END
> <DATABASE_ID>
BMDB0007137

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16-18,37,40H,3-13,15,19-36H2,1-2H3/b16-14-,18-17-/t37-/m0/s1

> <INCHI_KEY>
FBCDXXQBGHZSLI-JSTCSLLMSA-N

> <FORMULA>
C39H72O5

> <MOLECULAR_WEIGHT>
620.986

> <EXACT_MASS>
620.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.05933434118617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (11Z)-icos-11-enoate

> <ALOGPS_LOGP>
10.26

> <JCHEM_LOGP>
13.057525128666665

> <ALOGPS_LOGS>
-7.70

> <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>
188.33610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007137

> <GENERIC_NAME>
DG(16:1(9Z)/20:1(11Z)/0:0)

> <SYNONYMS>
1-palmitoleoyl-2-eicosenoyl-sn-glycerol; DAG(16:1/20:1); DAG(16:1n7/20:1n9); DAG(16:1w7/20:1w9); DAG(36:2); DG(16:1/20:1); DG(16:1n7/20:1n9); DG(16:1w7/20:1w9); DG(36:2); Diacylglycerol; Diacylglycerol(16:1/20:1); Diacylglycerol(16:1n7/20:1n9); Diacylglycerol(16:1w7/20:1w9); Diacylglycerol(36:2); Diglyceride

$$$$