m125
  Mrv1572012091516082D          

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M  END
> <DATABASE_ID>
M2MDB003683

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,35,38H,3-13,15,19-34H2,1-2H3/b16-14-,18-17-/t35-/m0/s1

> <INCHI_KEY>
OABLVTWPCWBOIK-DATDAJMQSA-N

> <FORMULA>
C37H68O5

> <MOLECULAR_WEIGHT>
592.946

> <EXACT_MASS>
592.50667529

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.25515918359409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.00

> <JCHEM_LOGP>
12.168387798666664

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
179.1341

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropyl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23293

> <GENERIC_NAME>
DG(16:1(9Z)/18:1(9Z)/0:0)

$$$$