
  Mrv0541 02241201082D          

 51 50  0  0  1  0            999 V2000
   21.2992  -10.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241  -10.8931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9490  -10.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9744  -10.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2738  -10.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0973  -11.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6494  -10.5034    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2597   -9.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0392  -11.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3246  -10.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9997  -10.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6748  -10.1136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3499  -10.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2119  -11.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9877  -10.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2511   -9.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0627   -9.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423  -10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568  -10.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713  -10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9858  -10.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7002  -10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4147  -10.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292  -10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8436  -10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5581  -10.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2726  -10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9870  -10.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7015  -10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4160  -10.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1304  -10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8449  -10.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5594  -10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5594   -9.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6658  -11.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3803  -12.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0947  -11.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8092  -12.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5237  -11.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2381  -12.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9526  -11.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6671  -12.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3816  -11.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0960  -12.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8105  -11.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5250  -12.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2394  -11.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9539  -12.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6684  -11.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3828  -12.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3828  -12.9102    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
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 12 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33  5  1  0  0  0  0
 33 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50  6  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000792

> <DATABASE_NAME>
M2MDB

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

> <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/h13,15,35-36,39-40H,3-12,14,16-34H2,1-2H3,(H,43,44)/b15-13-/t35-,36+/m0/s1

> <INCHI_KEY>
JZMVGKUGUWBISQ-BWTMDTOGSA-N

> <FORMULA>
C38H73O10P

> <MOLECULAR_WEIGHT>
720.954

> <EXACT_MASS>
720.494135068

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
86.28333541247744

> <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-(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)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
