Mrv0541 02231221382D          

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M  END
> <DATABASE_ID>
BMDB0007697

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23,25,29,31,45,48H,3-10,15-16,21-22,24,26-28,30,32-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,31-29-/t45-/m0/s1

> <INCHI_KEY>
FIBVGNIJNOZDGP-RQDIHWOKSA-N

> <FORMULA>
C47H80O5

> <MOLECULAR_WEIGHT>
725.1351

> <EXACT_MASS>
724.60057567

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
92.43449320334771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-hydroxypropyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

> <ALOGPS_LOGP>
10.29

> <JCHEM_LOGP>
15.166387821999999

> <ALOGPS_LOGS>
-7.92

> <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>
229.61050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.70e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007697

> <GENERIC_NAME>
DG(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z)/0:0)

> <SYNONYMS>
1-adrenoyl-2-docosadienoyl-sn-glycerol; DAG(22:4/22:2); DAG(22:4n6/22:2n6); DAG(22:4w6/22:2w6); DAG(44:6); DG(22:4/22:2); DG(22:4n6/22:2n6); DG(22:4w6/22:2w6); DG(44:6); Diacylglycerol; Diacylglycerol(22:4/22:2); Diacylglycerol(22:4n6/22:2n6); Diacylglycerol(22:4w6/22:2w6); Diacylglycerol(44:6); Diglyceride

$$$$