Mrv0541 02231221012D          

 47 46  0  0  1  0            999 V2000
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   15.1540   -3.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2975   -3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0120   -3.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7264   -3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4409   -3.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5843   -3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5843   -2.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2369   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749   -4.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6894   -5.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039   -4.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1184   -5.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5473   -5.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2618   -4.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4079   -5.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4079   -5.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  8  7  1  0  0  0  0
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 10  9  1  0  0  0  0
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  5 20  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007035

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1

> <INCHI_KEY>
MRSNAXQGXHAQSN-KDXMTYKHSA-N

> <FORMULA>
C41H80O5

> <MOLECULAR_WEIGHT>
653.0709

> <EXACT_MASS>
652.60057567

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
87.81574938552936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl tetracosanoate

> <ALOGPS_LOGP>
10.52

> <JCHEM_LOGP>
14.670505771999999

> <ALOGPS_LOGS>
-7.62

> <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>
195.3049

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007035

> <GENERIC_NAME>
DG(14:0/24:0/0:0)

> <SYNONYMS>
1-myristoyl-2-lignoceroyl-sn-glycerol; DAG(14:0/24:0); DAG(38:0); DG(14:0/24:0); DG(38:0); Diacylglycerol; Diacylglycerol(14:0/24:0); Diacylglycerol(38:0); Diglyceride

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