Mrv0541 02231221352D          

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M  END
> <DATABASE_ID>
BMDB0007641

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,30,32,36,38,45,48H,3-11,13,15-16,21-23,25,27-29,31,33-35,37,39-44H2,1-2H3/b14-12-,19-17-,20-18-,26-24-,32-30-,38-36-/t45-/m0/s1

> <INCHI_KEY>
LMUCYIGFYICQKQ-KCIWFPONSA-N

> <FORMULA>
C47H80O5

> <MOLECULAR_WEIGHT>
725.1351

> <EXACT_MASS>
724.60057567

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
92.69118743097167

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(13Z)-docos-13-enoyloxy]-3-hydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

> <ALOGPS_LOGP>
10.39

> <JCHEM_LOGP>
15.166387821999999

> <ALOGPS_LOGS>
-7.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577783786931047

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834773715963587

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
229.61050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.70e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007641

> <GENERIC_NAME>
DG(22:1(13Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <SYNONYMS>
1-erucoyl-2-docosapentaenoyl-sn-glycerol; 1-erucoyl-2-osbondoyl-sn-glycerol; DAG(22:1/22:5); DAG(22:1n9/22:5n6); DAG(22:1w9/22:5w6); DAG(44:6); DG(22:1/22:5); DG(22:1n9/22:5n6); DG(22:1w9/22:5w6); DG(44:6); Diacylglycerol; Diacylglycerol(22:1/22:5); Diacylglycerol(22:1n9/22:5n6); Diacylglycerol(22:1w9/22:5w6); Diacylglycerol(44:6); Diglyceride

$$$$