Mrv0541 02231221412D          

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   11.7459   -7.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4604   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1749   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8893   -7.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6038   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3183   -7.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7473   -7.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4617   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007748

> <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)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O5/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/h5,7,11,13,17-20,22,24,26-29,32,34,43,46H,3-4,6,8-10,12,14-16,21,23,25,30-31,33,35-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-/t43-/m0/s1

> <INCHI_KEY>
QVSWJMKCGZGCCH-GQHHXSLRSA-N

> <FORMULA>
C45H72O5

> <MOLECULAR_WEIGHT>
693.0502

> <EXACT_MASS>
692.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
86.23533959384521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
9.03

> <JCHEM_LOGP>
13.553407178666665

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784009030257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744501663

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
222.64170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007748

> <GENERIC_NAME>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/0:0)

> <SYNONYMS>
1-docosapentaenoyl-2-meadoyl-sn-glycerol; DAG(22:5/20:3); DAG(22:5n3/20:3n9); DAG(22:5w3/20:3w9); DAG(42:8); DG(22:5/20:3); DG(22:5n3/20:3n9); DG(22:5w3/20:3w9); DG(42:8); Diacylglycerol; Diacylglycerol(22:5/20:3); Diacylglycerol(22:5n3/20:3n9); Diacylglycerol(22:5w3/20:3w9); Diacylglycerol(42:8); Diglyceride

$$$$