Mrv0541 02231221442D          

 51 50  0  0  1  0            999 V2000
   21.2010   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5259   -3.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.8762   -3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1757   -3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9991   -4.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1137   -4.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0296   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8875   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6020   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7454   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4598   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1744   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8888   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6033   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3178   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0322   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7467   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4612   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4612   -2.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8530   -4.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8544   -4.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
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  2  6  1  6  0  0  0
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 51 50  2  0  0  0  0
  6 50  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007800

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H82O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,18,25,30,32,43,46H,3-11,13,15-17,19-24,26-29,31,33-42H2,1-2H3/b14-12-,25-18-,32-30-/t43-/m0/s1

> <INCHI_KEY>
NUOJGLPEAPUTSD-LCRKKDPZSA-N

> <FORMULA>
C45H82O5

> <MOLECULAR_WEIGHT>
703.1296

> <EXACT_MASS>
702.616225734

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
92.56762423951702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl tetracosanoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
15.363015462

> <ALOGPS_LOGS>
-7.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737777513

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
217.05870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.99e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007800

> <GENERIC_NAME>
DG(24:0/18:3(6Z,9Z,12Z)/0:0)

$$$$