Mrv0541 02231221302D          

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M  END
> <DATABASE_ID>
BMDB0007555

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H70O5/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/h5-8,11-14,17-20,22,24-25,27-28,30,43,46H,3-4,9-10,15-16,21,23,26,29,31-42H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-/t43-/m0/s1

> <INCHI_KEY>
FQRITGZWODRJRD-FAFYFKLOSA-N

> <FORMULA>
C45H70O5

> <MOLECULAR_WEIGHT>
691.0343

> <EXACT_MASS>
690.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
83.8949439612731

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
8.61

> <JCHEM_LOGP>
13.191485521999999

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755655

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
223.75830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007555

> <GENERIC_NAME>
DG(20:4(8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <SYNONYMS>
1-eicsoate; 1-eicsoatetraenoyl-2-docosapentaenoyl-sn-glycerol; 1-eicsoic acid; DAG(20:4/22:5); DAG(20:4n3/22:5n3); DAG(20:4w3/22:5w3); DAG(42:9); DG(20:4/22:5); DG(20:4n3/22:5n3); DG(20:4w3/22:5w3); DG(42:9); Diacylglycerol; Diacylglycerol(20:4/22:5); Diacylglycerol(20:4n3/22:5n3); Diacylglycerol(20:4w3/22:5w3); Diacylglycerol(42:9); Diglyceride

$$$$