Mrv0541 02231221152D          

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M  END
> <DATABASE_ID>
BMDB0007297

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H80O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,29,31,43,46H,3-11,13,15-16,20-24,26-28,30,32-42H2,1-2H3/b14-12-,19-17-,25-18-,31-29-/t43-/m0/s1

> <INCHI_KEY>
UKXGVUNABXYDGT-KZDXCXIPSA-N

> <FORMULA>
C45H80O5

> <MOLECULAR_WEIGHT>
701.1137

> <EXACT_MASS>
700.60057567

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
90.80541684364762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (15Z)-tetracos-15-enoate

> <ALOGPS_LOGP>
10.59

> <JCHEM_LOGP>
15.001093805333332

> <ALOGPS_LOGS>
-7.85

> <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>
218.17530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.90e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007297

> <GENERIC_NAME>
DG(18:3(6Z,9Z,12Z)/24:1(15Z)/0:0)

> <SYNONYMS>
1-g-linolenoyl-2-nervonoyl-sn-glycerol; 1-gamma-linolenoyl-2-nervonoyl-sn-glycerol; DAG(18:3/24:1); DAG(18:3n6/24:1n9); DAG(18:3w6/24:1w9); DAG(42:4); DG(18:3/24:1); DG(18:3n6/24:1n9); DG(18:3w6/24:1w9); DG(42:4); Diacylglycerol; Diacylglycerol(18:3/24:1); Diacylglycerol(18:3n6/24:1n9); Diacylglycerol(18:3w6/24:1w9); Diacylglycerol(42:4); Diglyceride

$$$$