m173
  Mrv1572012091516112D          

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M  END
> <DATABASE_ID>
M2MDB003702

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-38(41)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18-21,38,41H,3-17,22-37H2,1-2H3/b20-18-,21-19-/t38-/m0/s1

> <INCHI_KEY>
CRAJNVCAFQOMSH-RTWGXCRCSA-N

> <FORMULA>
C40H74O5

> <MOLECULAR_WEIGHT>
635.027

> <EXACT_MASS>
634.553625483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
83.36150340584268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-nonadec-9-enoate

> <ALOGPS_LOGP>
10.40

> <JCHEM_LOGP>
13.502093793666663

> <ALOGPS_LOGS>
-7.75

> <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>
192.9371

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-nonadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
