Mrv0541 02231221422D          

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M  END
> <DATABASE_ID>
BMDB0007763

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,27,29,37,40H,3-4,6,8-9,14-15,18,21,23,25-26,28,30-36H2,1-2H3/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-,29-27-/t37-/m0/s1

> <INCHI_KEY>
XBMDITLCJKLCKN-GYBWFKAVSA-N

> <FORMULA>
C39H62O5

> <MOLECULAR_WEIGHT>
610.9066

> <EXACT_MASS>
610.459725094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
74.1858046952378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
8.30

> <JCHEM_LOGP>
11.247916845333332

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5777840089503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744851383

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
193.91910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007763

> <GENERIC_NAME>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z)/0:0)

> <SYNONYMS>
1-docosahexaenoyl-2-myristoleoyl-sn-glycerol; DAG(22:6/14:1); DAG(22:6n3/14:1n5); DAG(22:6w3/14:1w5); DAG(36:7); DG(22:6/14:1); DG(22:6n3/14:1n5); DG(22:6w3/14:1w5); DG(36:7); Diacylglycerol; Diacylglycerol(22:6/14:1); Diacylglycerol(22:6n3/14:1n5); Diacylglycerol(22:6w3/14:1w5); Diacylglycerol(36:7); Diglyceride

$$$$