Mrv1652303302020122D          

 59 58  0  0  1  0            999 V2000
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   20.9071   -3.5798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2320   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2573   -3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5568   -3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3803   -4.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9324   -3.1900    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5427   -2.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3222   -3.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6076   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2826   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9578   -2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6329   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4949   -4.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2707   -2.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5341   -2.1153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3457   -2.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6961   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1251   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8396   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5540   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9830   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6975   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4120   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1265   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8410   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5554   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2700   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9844   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6989   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4134   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1278   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8423   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8423   -2.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196   -4.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2341   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9485   -4.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6630   -4.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3775   -4.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -4.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8065   -4.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5209   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2355   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9499   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6644   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3789   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0934   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8079   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5224   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.7509   -3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3754   -2.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6462   -3.8682    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
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 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  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
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 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
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 51 50  1  0  0  0  0
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 54 53  1  0  0  0  0
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  6 54  1  0  0  0  0
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 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>
CDB001233

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H82O13P2/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/h14,16,39-40,43H,3-13,15,17-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b16-14-/t39-,40+/m0/s1

> <INCHI_KEY>
YATWIYWYMGEZHA-KBTQSRGQSA-N

> <FORMULA>
C42H82O13P2

> <MOLECULAR_WEIGHT>
857.0402

> <EXACT_MASS>
856.523065734

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
97.78138228988253

> <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-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.50

> <JCHEM_LOGP>
12.229838491333332

> <ALOGPS_LOGS>
-6.20

> <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>
225.70240000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001233

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

$$$$