Mrv1652310031619502D          

 64 64  0  0  1  0            999 V2000
   11.6197    8.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3338    9.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7033    9.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6648    9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559    9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7484   10.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5395   10.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0794   11.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2921   11.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1631   12.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3758   11.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4941   12.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1284   12.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5777   13.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2120   13.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9087   13.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9646   13.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0482   14.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9923   14.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8008   14.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8844   15.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3234   15.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6370   15.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4070   15.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7207   16.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7380   16.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4733   16.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8216   17.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5569   17.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1527   17.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3095   18.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2363   18.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2293   20.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0656   21.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9819   20.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3931   18.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5673   19.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7544   24.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9337   24.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0924   23.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4509   23.4898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6096   22.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7888   22.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7241   19.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8147   18.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2372   24.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5957   24.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9131   23.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6301   23.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9475   21.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8914   20.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9819   20.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1457   19.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3966   21.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6509   19.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3060   22.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6440   21.3156    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.3130   20.8328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4164   24.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1129   24.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4303   22.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2716   23.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1268   21.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9681   22.8208    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  1  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 20  1  0  0  0  0
 22 19  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
 35 58  1  1  0  0  0
 59 38  1  0  0  0  0
 39 60  1  1  0  0  0
 61 40  1  0  0  0  0
 41 62  1  1  0  0  0
 63 42  1  0  0  0  0
 43 64  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0009805

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H83O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h35,38-43,46-50H,3-34H2,1-2H3,(H,51,52)/t35-,38?,39-,40?,41-,42?,43-/m1/s1

> <INCHI_KEY>
AWOYEONIQYBDHZ-TXHQTAKHSA-N

> <FORMULA>
C43H83O13P

> <MOLECULAR_WEIGHT>
839.098

> <EXACT_MASS>
838.557129731

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
98.97752017667455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.23

> <JCHEM_LOGP>
9.88319322

> <ALOGPS_LOGS>
-6.04

> <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>
219.7698000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.57e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009805

> <GENERIC_NAME>
PI(18:0/16:0)

$$$$