Mrv0541 02241201152D          

 55 54  0  0  1  0            999 V2000
   21.7019   -9.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0268   -9.6654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3517   -9.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3771   -9.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6766   -9.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5000  -10.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0521   -9.2757    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.6624   -8.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4419   -9.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7273   -8.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4024   -9.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0775   -8.8859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.7526   -9.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6146  -10.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3904   -8.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6538   -8.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4654   -8.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160   -9.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5305   -9.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2449   -9.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594   -9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6739   -9.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3884   -9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029   -9.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8173   -9.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5318   -9.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2463   -9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9607   -9.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6752   -9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3897   -9.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1042   -9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8187   -9.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5331   -9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476   -9.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9621   -9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9621   -8.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6394  -10.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3539  -10.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0684  -10.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7829  -10.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4973  -10.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2119  -10.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9263  -10.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6408  -10.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3553  -10.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0697  -10.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7842  -10.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4987  -10.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2132  -10.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9277  -10.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6421  -10.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3566  -10.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0711  -10.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7855  -10.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7855  -11.6825    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
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
  5 35  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  2  0  0  0  0
  6 54  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010682

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,39-40,43-44H,3-4,9-10,15-16,21-38H2,1-2H3,(H,47,48)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40+/m0/s1

> <INCHI_KEY>
MPTSWFXLMIATGU-BIECOUIGSA-N

> <FORMULA>
C42H71O10P

> <MOLECULAR_WEIGHT>
766.9809

> <EXACT_MASS>
766.478485004

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
88.37739987100309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
10.543796239333334

> <ALOGPS_LOGS>
-6.74

> <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>
220.41250000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy(2S)-2,3-dihydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010682

> <GENERIC_NAME>
PG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))

$$$$