Mrv0541 02231221042D          

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M  END
> <DATABASE_ID>
BMDB0007091

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,38,41H,3-4,6,8-10,12,14-16,19,22,24,26-37H2,1-2H3/b7-5-,13-11-,18-17-,21-20-,25-23-/t38-/m0/s1

> <INCHI_KEY>
TYMUDZIUTKWIND-GVHKSUQMSA-N

> <FORMULA>
C40H68O5

> <MOLECULAR_WEIGHT>
628.9649

> <EXACT_MASS>
628.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
79.28792695335382

> <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 (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
9.61

> <JCHEM_LOGP>
12.416328823666667

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755655

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
196.28690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007091

> <GENERIC_NAME>
DG(15:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <SYNONYMS>
1-pentadecanoyl-2-docosapentaenoyl-sn-glycerol; DAG(15:0/22:5); DAG(15:0/22:5n3); DAG(15:0/22:5w3); DAG(37:5); DG(15:0/22:5); DG(15:0/22:5n3); DG(15:0/22:5w3); DG(37:5); Diacylglycerol; Diacylglycerol(15:0/22:5); Diacylglycerol(15:0/22:5n3); Diacylglycerol(15:0/22:5w3); Diacylglycerol(37:5); Diglyceride

$$$$