
  Mrv0541 02241201072D          

 51 50  0  0  1  0            999 V2000
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   21.7045  -10.9815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   23.0547  -10.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3542  -10.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1777  -11.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7298  -10.5918    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.3401   -9.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1196  -11.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4050  -10.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0800  -10.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7552  -10.2020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.4303  -10.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2923  -11.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0681  -10.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3315   -9.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1431   -9.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227  -10.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6372  -10.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3517  -10.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7806  -10.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4951  -10.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2095  -10.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9240  -10.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6385  -10.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3530  -10.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0674  -10.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7819  -10.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4964  -10.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2108  -10.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9253  -10.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6398  -10.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6398   -9.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7462  -12.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4607  -11.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1751  -12.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4632  -12.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4632  -12.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
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  2 14  1  1  0  0  0
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 12 17  1  1  0  0  0
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 47 48  1  0  0  0  0
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 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000794

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39-40H,3-13,15,17-34H2,1-2H3,(H,43,44)/b16-14-/t35-,36+/m0/s1

> <INCHI_KEY>
NOFOTAHTYLXZNV-DCQLZOMZSA-N

> <FORMULA>
C38H73O10P

> <MOLECULAR_WEIGHT>
720.954

> <EXACT_MASS>
720.494135068

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
86.28855171569748

> <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-(hexadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.73

> <JCHEM_LOGP>
10.575129862666666

> <ALOGPS_LOGS>
-6.73

> <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>
196.42550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
