Mrv0541 02231221362D          

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   11.3264   -8.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007648

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(42)44-37-38(36-41)45-40(43)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,38,41H,3-10,12,14-16,19-37H2,1-2H3/b13-11-,18-17-/t38-/m0/s1

> <INCHI_KEY>
NOIXGTVWSDDNLG-OCTDRQCNSA-N

> <FORMULA>
C40H74O5

> <MOLECULAR_WEIGHT>
635.0126

> <EXACT_MASS>
634.553625478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
83.07748121173778

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
10.38

> <JCHEM_LOGP>
13.502093793666663

> <ALOGPS_LOGS>
-7.74

> <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>
192.93710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007648

> <GENERIC_NAME>
DG(22:2(13Z,16Z)/15:0/0:0)

> <SYNONYMS>
1-docosadienoyl-2-pentadecanoyl-sn-glycerol; DAG(22:2/15:0); DAG(22:2n6/15:0); DAG(22:2w6/15:0); DAG(37:2); DG(22:2/15:0); DG(22:2n6/15:0); DG(22:2w6/15:0); DG(37:2); Diacylglycerol; Diacylglycerol(22:2/15:0); Diacylglycerol(22:2n6/15:0); Diacylglycerol(22:2w6/15:0); Diacylglycerol(37:2); Diglyceride

$$$$