Mrv0541 02231221412D          

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   17.2552   -4.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9697   -4.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3986   -5.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007751

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H70O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,43,46H,3-4,9-10,15-16,21,23,25,30-42H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-/t43-/m0/s1

> <INCHI_KEY>
APHCNMZNZPFDAF-MJFROYOPSA-N

> <FORMULA>
C45H70O5

> <MOLECULAR_WEIGHT>
691.0343

> <EXACT_MASS>
690.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
84.33699048314728

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.61

> <JCHEM_LOGP>
13.191485521999999

> <ALOGPS_LOGS>
-7.55

> <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>
223.75830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007751

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

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

$$$$