Mrv0541 02231221032D          

 39 38  0  0  1  0            999 V2000
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   18.7836   -5.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1083   -4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1343   -5.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4329   -5.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2566   -6.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3716   -6.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7232   -4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380   -5.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1529   -4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8674   -5.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5823   -4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2969   -5.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0118   -4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7263   -5.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4298   -4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1443   -5.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8592   -4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5738   -5.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2887   -4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0032   -5.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7180   -4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7180   -3.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5469   -6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2618   -6.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9766   -6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6912   -6.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4060   -6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1206   -6.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8355   -6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5500   -6.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2535   -6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9680   -6.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1124   -6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8269   -6.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5418   -6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5418   -7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  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
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22  5  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007068

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,34H,3-30H2,1-2H3/t31-/m0/s1

> <INCHI_KEY>
FWYXULJVROPNGE-HKBQPEDESA-N

> <FORMULA>
C33H64O5

> <MOLECULAR_WEIGHT>
540.8583

> <EXACT_MASS>
540.475375158

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
71.09806802801359

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl pentadecanoate

> <ALOGPS_LOGP>
9.59

> <JCHEM_LOGP>
11.113956451999998

> <ALOGPS_LOGS>
-7.39

> <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>
158.4969

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007068

> <GENERIC_NAME>
DG(15:0/15:0/0:0)

> <SYNONYMS>
1,2-dipentadecanoyl-rac-glycerol; DAG(15:0/15:0); DAG(30:0); DG(15:0/15:0); DG(30:0); Diacylglycerol; Diacylglycerol(15:0/15:0); Diacylglycerol(30:0); Diglyceride

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