
  Mrv0541 05311207222D          

 56 55  0  0  0  0            999 V2000
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   11.2025    3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4881    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7736    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9157    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0869    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3434    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   10.3342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1999    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6289    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6289    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   10.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9144    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    9.6197    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4855    7.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 56  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001491

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H79O10P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h14,16,38-39,42-43H,3-13,15,17-37H2,1-2H3,(H,46,47)/b16-14-/t38-,39+/m0/s1

> <INCHI_KEY>
FUJINBUACNLJIK-VIGWCXIXSA-N

> <FORMULA>
C41H79O10P

> <MOLECULAR_WEIGHT>
763.0337

> <EXACT_MASS>
762.54108526

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
91.95615826550556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.38

> <JCHEM_LOGP>
11.908835857666666

> <ALOGPS_LOGS>
-6.94

> <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>
148.82

> <JCHEM_REFRACTIVITY>
210.22850000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.74e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
