Mrv0541 02231221372D          

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   13.1800   -7.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007682

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,25,27,41,44H,3-10,12,14-16,20,24,26,28-40H2,1-2H3/b13-11-,19-17-,22-21-,23-18-,27-25-/t41-/m0/s1

> <INCHI_KEY>
UWHGFSHXNNIITD-PJPPLWEJSA-N

> <FORMULA>
C43H74O5

> <MOLECULAR_WEIGHT>
671.0447

> <EXACT_MASS>
670.553625478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
85.1948874790809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

> <ALOGPS_LOGP>
10.09

> <JCHEM_LOGP>
13.750034818666665

> <ALOGPS_LOGS>
-7.79

> <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>
210.08990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007682

> <GENERIC_NAME>
DG(22:4(7Z,10Z,13Z,16Z)/18:1(9Z)/0:0)

> <SYNONYMS>
1-adrenoyl-2-oleoyl-sn-glycerol; DAG(22:4/18:1); DAG(22:4n6/18:1n9); DAG(22:4w6/18:1w9); DAG(40:5); DG(22:4/18:1); DG(22:4n6/18:1n9); DG(22:4w6/18:1w9); DG(40:5); Diacylglycerol; Diacylglycerol(22:4/18:1); Diacylglycerol(22:4n6/18:1n9); Diacylglycerol(22:4w6/18:1w9); Diacylglycerol(40:5); Diglyceride

$$$$