
  Mrv0541 02241201082D          

 53 52  0  0  1  0            999 V2000
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   23.8523   -8.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5275   -8.2377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.8384   -9.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5529   -8.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2674   -9.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9818   -8.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6963   -8.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4108   -9.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5542   -8.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2686   -9.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9831   -8.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6976   -9.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4121   -8.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4121   -7.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006252

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38+/m0/s1

> <INCHI_KEY>
VCYYBLIRAQBPTM-GDNUZSQHSA-N

> <FORMULA>
C40H75O10P

> <MOLECULAR_WEIGHT>
746.9913

> <EXACT_MASS>
746.509785132

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
88.94672914218002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.02

> <JCHEM_LOGP>
11.102345536

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
206.74410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
