Mrv1652303252017112D          

 59 58  0  0  1  0            999 V2000
   21.5774   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9023   -3.5882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2271   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2525   -3.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5520   -3.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3754   -4.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9276   -3.1984    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5378   -2.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3174   -3.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6027   -2.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2779   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9530   -2.8086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6281   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4900   -4.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2659   -2.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5293   -2.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3409   -2.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1202   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8347   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5492   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2637   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9782   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6927   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4072   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1216   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8361   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5506   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2651   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9796   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6941   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4085   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1231   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8375   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8375   -2.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9437   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6582   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3726   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0872   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8017   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5162   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2306   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9451   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6596   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3740   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0886   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8030   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5175   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2320   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9465   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6610   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6610   -5.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0060   -3.1365    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.7461   -3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3706   -2.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6414   -3.8766    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  1  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
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 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
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 46 45  1  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
 57 56  2  0  0  0  0
 58 56  1  0  0  0  0
 59 56  1  0  0  0  0
 15 56  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096776

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H78O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,39-40,43H,3-10,12,15,18,20-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-11-,16-14-,19-17-/t39-,40+/m0/s1

> <INCHI_KEY>
KWCBAQCSJJXOJE-GZPSIAITSA-N

> <FORMULA>
C42H78O13P2

> <MOLECULAR_WEIGHT>
853.0084

> <EXACT_MASS>
852.491765606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
95.31448747209586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
11.505995178

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989327

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
227.93560000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096776

> <GENERIC_NAME>
PGP(18:2(9Z,12Z)/18:1(11Z))

$$$$