Mrv0541 02231221082D          

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    7.7981   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2271   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5139   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007155

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H70O5/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(38)40-33-34(32-37)41-36(39)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h34,37H,3-33H2,1-2H3/t34-/m0/s1

> <INCHI_KEY>
MFDDLXWAILMNJR-UMSFTDKQSA-N

> <FORMULA>
C36H70O5

> <MOLECULAR_WEIGHT>
582.938

> <EXACT_MASS>
582.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
76.96641109310553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl octadecanoate

> <ALOGPS_LOGP>
10.04

> <JCHEM_LOGP>
12.447662446999999

> <ALOGPS_LOGS>
-7.49

> <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>
172.2999

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007155

> <GENERIC_NAME>
DG(18:0/15:0/0:0)

> <SYNONYMS>
1-stearoyl-2-pentadecanoyl-sn-glycerol; DAG(18:0/15:0); DAG(33:0); DG(18:0/15:0); DG(33:0); Diacylglycerol; Diacylglycerol(18:0/15:0); Diacylglycerol(33:0); Diglyceride

$$$$