Mrv0541 02231221352D          

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M  END
> <DATABASE_ID>
BMDB0007639

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H86O5/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/h12,14,17-20,45,48H,3-11,13,15-16,21-44H2,1-2H3/b14-12-,19-17-,20-18-/t45-/m0/s1

> <INCHI_KEY>
FYQVTZZMQMJNHB-DDYXGRGRSA-N

> <FORMULA>
C47H86O5

> <MOLECULAR_WEIGHT>
731.1827

> <EXACT_MASS>
730.647525862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
96.3217743532327

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

> <ALOGPS_LOGP>
10.80

> <JCHEM_LOGP>
16.252152791999997

> <ALOGPS_LOGS>
-7.89

> <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>
226.2607

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.46e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007639

> <GENERIC_NAME>
DG(22:1(13Z)/22:2(13Z,16Z)/0:0)

> <SYNONYMS>
1-erucoyl-2-docosadienoyl-sn-glycerol; DAG(22:1/22:2); DAG(22:1n9/22:2n6); DAG(22:1w9/22:2w6); DAG(44:3); DG(22:1/22:2); DG(22:1n9/22:2n6); DG(22:1w9/22:2w6); DG(44:3); Diacylglycerol; Diacylglycerol(22:1/22:2); Diacylglycerol(22:1n9/22:2n6); Diacylglycerol(22:1w9/22:2w6); Diacylglycerol(44:3); Diglyceride

$$$$