Mrv1652310061800282D          

 45 44  0  0  1  0            999 V2000
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   36.2545   -8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.8256   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.8256   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8204   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1111   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5349   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3966   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2493   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8217   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6822   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2506   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9651   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8243   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1085   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6809   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.9664   -6.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007049

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H70O5/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/h10,12,35,38H,3-9,11,13-34H2,1-2H3/b12-10-/t35-/m0/s1

> <INCHI_KEY>
MTIPZYJQFUTOHS-UPROKQPWSA-N

> <FORMULA>
C37H70O5

> <MOLECULAR_WEIGHT>
594.9487

> <EXACT_MASS>
594.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
77.54649732911203

> <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 icosanoate

> <ALOGPS_LOGP>
10.12

> <JCHEM_LOGP>
12.530309455333331

> <ALOGPS_LOGS>
-7.54

> <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>
178.01750000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007049

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

> <SYNONYMS>
1-myristoleoyl-2-arachidonyl-sn-glycerol; DAG(14:1/20:0); DAG(14:1n5/20:0); DAG(14:1w5/20:0); DAG(34:1); DG(14:1/20:0); DG(14:1n5/20:0); DG(14:1w5/20:0); DG(34:1); Diacylglycerol; Diacylglycerol(14:1/20:0); Diacylglycerol(14:1n5/20:0); Diacylglycerol(14:1w5/20:0); Diacylglycerol(34:1); Diglyceride

$$$$