Mrv0541 02231221172D          

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M  END
> <DATABASE_ID>
BMDB0007329

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O5/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(38)40-33-34(32-37)41-36(39)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21-22,34,37H,3-4,6,8-10,12,14-16,19-20,23-33H2,1-2H3/b7-5-,13-11-,18-17-,22-21-/t34-/m0/s1

> <INCHI_KEY>
DQQBTKPFMLVCPZ-SHGZRWORSA-N

> <FORMULA>
C36H62O5

> <MOLECULAR_WEIGHT>
574.8745

> <EXACT_MASS>
574.459725094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
72.0357147489909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

> <ALOGPS_LOGP>
9.15

> <JCHEM_LOGP>
10.999975820333331

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57778401057255

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755664

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
176.76630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007329

> <GENERIC_NAME>
DG(18:4(6Z,9Z,12Z,15Z)/15:0/0:0)

> <SYNONYMS>
1-stearidonoyl-2-pentadecanoyl-sn-glycerol; DAG(18:4/15:0); DAG(18:4n3/15:0); DAG(18:4w3/15:0); DAG(33:4); DG(18:4/15:0); DG(18:4n3/15:0); DG(18:4w3/15:0); DG(33:4); Diacylglycerol; Diacylglycerol(18:4/15:0); Diacylglycerol(18:4n3/15:0); Diacylglycerol(18:4w3/15:0); Diacylglycerol(33:4); Diglyceride

$$$$