Mrv0541 02231221032D          

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M  END
> <DATABASE_ID>
BMDB0007077

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
MFIONIMKDOSXCC-SJQSLJDISA-N

> <FORMULA>
C36H62O5

> <MOLECULAR_WEIGHT>
574.8745

> <EXACT_MASS>
574.459725094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
71.85452977861863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl (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>
14.577784010567555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737777513

> <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>
BMDB0007077

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

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

$$$$