Mrv1652310061800292D          

 45 44  0  0  1  0            999 V2000
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   34.3025   -9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8736   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8736   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1591   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1591   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4408   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1552   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3012   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2987   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.4447   -4.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -6.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007129

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16,35,38H,3-13,15,17-34H2,1-2H3/b16-14-/t35-/m0/s1

> <INCHI_KEY>
SPBROLJVHYTNGF-BSNNDZOISA-N

> <FORMULA>
C37H70O5

> <MOLECULAR_WEIGHT>
594.9487

> <EXACT_MASS>
594.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
78.28064722191033

> <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 octadecanoate

> <ALOGPS_LOGP>
10.10

> <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>
178.01750000000004

> <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>
BMDB0007129

> <GENERIC_NAME>
DG(16:1(9Z)/18:0/0:0)

> <SYNONYMS>
1-palmitoleoyl-2-stearoyl-sn-glycerol; DAG(16:1/18:0); DAG(16:1n7/18:0); DAG(16:1w7/18:0); DAG(34:1); DG(16:1/18:0); DG(16:1n7/18:0); DG(16:1w7/18:0); DG(34:1); Diacylglycerol; Diacylglycerol(16:1/18:0); Diacylglycerol(16:1n7/18:0); Diacylglycerol(16:1w7/18:0); Diacylglycerol(34:1); Diglyceride

$$$$