Mrv1652310031619502D          

 70 70  0  0  1  0            999 V2000
   21.9434    4.9204    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
   22.7684    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
   23.1809    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
   24.0059    5.6349    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
   24.4184    6.3493    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    6.3493    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    7.0638    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    7.7783    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
   25.6559    8.4927    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
   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
   25.6559    5.6349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4809    7.0638    0.0000 H   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  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  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
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 41 40  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
 44 42  1  0  0  0  0
 45 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 38  2  0  0  0  0
 47 39  2  0  0  0  0
 48 40  1  0  0  0  0
 41 49  1  6  0  0  0
 50 42  1  0  0  0  0
 43 51  1  1  0  0  0
 52 44  1  0  0  0  0
 55 35  1  0  0  0  0
 55 38  1  0  0  0  0
 56 36  1  0  0  0  0
 37 57  1  1  0  0  0
 57 39  1  0  0  0  0
 45 58  1  6  0  0  0
 59 53  1  0  0  0  0
 59 54  2  0  0  0  0
 59 56  1  0  0  0  0
 59 58  1  0  0  0  0
 60 11  1  0  0  0  0
 61 13  1  0  0  0  0
 62 17  1  0  0  0  0
 63 18  1  0  0  0  0
 37 64  1  1  0  0  0
 65 40  1  0  0  0  0
 41 66  1  1  0  0  0
 67 42  1  0  0  0  0
 43 68  1  1  0  0  0
 69 44  1  0  0  0  0
 45 70  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0009786

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=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/C45H83O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,37,40-45,48-52H,3-10,12,14-16,19-36H2,1-2H3,(H,53,54)/b13-11-,18-17-/t37-,40?,41-,42?,43-,44?,45-/m1/s1

> <INCHI_KEY>
UJENRFPZRNBKKL-ALXQHBFPSA-N

> <FORMULA>
C45H83O13P

> <MOLECULAR_WEIGHT>
863.12

> <EXACT_MASS>
862.557129731

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
100.20492645905301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-(hexadecanoyloxy)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.62

> <JCHEM_LOGP>
10.04848723666667

> <ALOGPS_LOGS>
-6.16

> <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>
231.2050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009786

> <GENERIC_NAME>
PI(16:0/20:2(11Z,14Z))

$$$$