Mrv0541 02231221022D          

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   11.3164   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007056

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,24,26,35,38H,3-4,6,8-9,14-15,18,21-23,25,27-34H2,1-2H3/b7-5-,12-10-,13-11-,17-16-,20-19-,26-24-/t35-/m0/s1

> <INCHI_KEY>
FERDPPIQANTDTF-VHDCWOTASA-N

> <FORMULA>
C37H60O5

> <MOLECULAR_WEIGHT>
584.8693

> <EXACT_MASS>
584.44407503

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
71.62447122699135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <ALOGPS_LOGP>
8.18

> <JCHEM_LOGP>
10.720701171999998

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784009030257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744501663

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
183.6005

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007056

> <GENERIC_NAME>
DG(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <SYNONYMS>
1-myristoleoyl-2-eicosapentaenoyl-sn-glycerol; DAG(14:1/20:5); DAG(14:1n5/20:5n3); DAG(14:1w5/20:5w3); DAG(34:6); DG(14:1/20:5); DG(14:1n5/20:5n3); DG(14:1w5/20:5w3); DG(34:6); Diacylglycerol; Diacylglycerol(14:1/20:5); Diacylglycerol(14:1n5/20:5n3); Diacylglycerol(14:1w5/20:5w3); Diacylglycerol(34:6); Diglyceride

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