Mrv0541 02231221242D          

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M  END
> <DATABASE_ID>
BMDB0007468

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24-25,27-28,30-31,33,43,46H,3-4,6,8-10,12,14-16,21,23,26,29,32,34-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-/t43-/m0/s1

> <INCHI_KEY>
ICJKITKFTKFWBO-GFBKZPHGSA-N

> <FORMULA>
C45H72O5

> <MOLECULAR_WEIGHT>
693.0502

> <EXACT_MASS>
692.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
85.51195111251354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
9.03

> <JCHEM_LOGP>
13.553407178666665

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567278

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273777872

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
222.64170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007468

> <GENERIC_NAME>
DG(20:3(5Z,8Z,11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <SYNONYMS>
1-meadoyl-2-docosapentaenoyl-sn-glycerol; DAG(20:3/22:5); DAG(20:3n9/22:5n3); DAG(20:3w9/22:5w3); DAG(42:8); DG(20:3/22:5); DG(20:3n9/22:5n3); DG(20:3w9/22:5w3); DG(42:8); Diacylglycerol; Diacylglycerol(20:3/22:5); Diacylglycerol(20:3n9/22:5n3); Diacylglycerol(20:3w9/22:5w3); Diacylglycerol(42:8); Diglyceride

$$$$