Mrv0541 02231221302D          

 51 50  0  0  1  0            999 V2000
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   23.2661   -8.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5909   -8.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6163   -8.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7393   -9.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0552   -8.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696   -8.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4841   -8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6276   -8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3420   -8.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2000   -8.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9145   -8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6289   -8.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3434   -8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0579   -8.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7723   -8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4868   -8.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2013   -8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2013   -7.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7353  -10.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4498   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1642  -10.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787   -9.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932  -10.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3076  -10.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7366  -10.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007552

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O5/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/h6,8,11-14,17-20,25,27,43,46H,3-5,7,9-10,15-16,21-24,26,28-42H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,27-25-/t43-/m0/s1

> <INCHI_KEY>
MLGAFQRLFGKXFV-CHALZTAYSA-N

> <FORMULA>
C45H76O5

> <MOLECULAR_WEIGHT>
697.0819

> <EXACT_MASS>
696.569275542

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
88.19453084658035

> <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 (13Z,16Z)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
10.02

> <JCHEM_LOGP>
14.277250492

> <ALOGPS_LOGS>
-7.85

> <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>
220.40850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.75e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007552

> <GENERIC_NAME>
DG(20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z)/0:0)

> <SYNONYMS>
1-eicsoate; 1-eicsoatetraenoyl-2-docosadienoyl-sn-glycerol; 1-eicsoic acid; DAG(20:4/22:2); DAG(20:4n3/22:2n6); DAG(20:4w3/22:2w6); DAG(42:6); DG(20:4/22:2); DG(20:4n3/22:2n6); DG(20:4w3/22:2w6); DG(42:6); Diacylglycerol; Diacylglycerol(20:4/22:2); Diacylglycerol(20:4n3/22:2n6); Diacylglycerol(20:4w3/22:2w6); Diacylglycerol(42:6); Diglyceride

$$$$