Mrv1652310031619502D          

 66 66  0  0  1  0            999 V2000
   25.6559    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2434    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6559    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2434    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6559    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1059    9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2434    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184   10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6559    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434   10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2434    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559   11.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0059    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809   11.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1809    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934   12.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7684    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8184   12.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1809    9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309   12.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7684   10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0559   12.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1809   11.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   13.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7684   12.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2934   13.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1809   12.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   14.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1809   15.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7684   14.9230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7059   14.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7684   13.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   18.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   18.8269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0868   17.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   18.4144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3724   17.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   17.5894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2934   14.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   13.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   18.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   19.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   17.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   18.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   16.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1184   16.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   15.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5309   14.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7684   16.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1809   14.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   17.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   16.3519    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.4809    8.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6559    9.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3559   15.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   19.2394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   19.2394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   16.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   18.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   16.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   18.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 36  2  0  0  0  0
 45 37  2  0  0  0  0
 46 38  1  0  0  0  0
 39 47  1  6  0  0  0
 48 40  1  0  0  0  0
 41 49  1  1  0  0  0
 50 42  1  0  0  0  0
 53 33  1  0  0  0  0
 53 36  1  0  0  0  0
 54 34  1  0  0  0  0
 35 55  1  1  0  0  0
 55 37  1  0  0  0  0
 43 56  1  6  0  0  0
 57 51  1  0  0  0  0
 57 52  2  0  0  0  0
 57 54  1  0  0  0  0
 57 56  1  0  0  0  0
 58 13  1  0  0  0  0
 59 15  1  0  0  0  0
 35 60  1  1  0  0  0
 61 38  1  0  0  0  0
 39 62  1  1  0  0  0
 63 40  1  0  0  0  0
 41 64  1  1  0  0  0
 65 42  1  0  0  0  0
 43 66  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0009782

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,35,38-43,46-50H,3-12,14,16-34H2,1-2H3,(H,51,52)/b15-13-/t35-,38?,39-,40?,41-,42?,43-/m1/s1

> <INCHI_KEY>
YVNORLDGMYIHEG-NQLYDEITSA-N

> <FORMULA>
C43H81O13P

> <MOLECULAR_WEIGHT>
837.082

> <EXACT_MASS>
836.541479666

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
97.05675017543342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
9.521271563333336

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552462032856

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
220.8864000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009782

> <GENERIC_NAME>
PI(16:0/18:1(11Z))

$$$$