Mrv0541 02231221142D          

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   20.9147   -4.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.7038   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8472   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9907   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7052   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4196   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1355   -4.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  1  0  0  0
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 10  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007269

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,20-21,33,36H,3-10,12,14-15,18-19,22-32H2,1-2H3/b13-11-,17-16-,21-20-/t33-/m0/s1

> <INCHI_KEY>
JZYIYYFHNNKJMM-UAKXDPAOSA-N

> <FORMULA>
C35H62O5

> <MOLECULAR_WEIGHT>
562.8638

> <EXACT_MASS>
562.459725094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
70.77427743532016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

> <ALOGPS_LOGP>
9.36

> <JCHEM_LOGP>
10.917328812

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57778401057255

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755664

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
171.04870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007269

> <GENERIC_NAME>
DG(18:3(6Z,9Z,12Z)/14:0/0:0)

> <SYNONYMS>
1-g-linolenoyl-2-myristoyl-sn-glycerol; 1-gamma-linolenoyl-2-myristoyl-sn-glycerol; DAG(18:3/14:0); DAG(18:3n6/14:0); DAG(18:3w6/14:0); DAG(32:3); DG(18:3/14:0); DG(18:3n6/14:0); DG(18:3w6/14:0); DG(32:3); Diacylglycerol; Diacylglycerol(18:3/14:0); Diacylglycerol(18:3n6/14:0); Diacylglycerol(18:3w6/14:0); Diacylglycerol(32:3); Diglyceride

$$$$