Mrv1652303302020082D          

 55 54  0  0  1  0            999 V2000
    5.9448    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2342    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    9.6197    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6947    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197   10.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052   11.6822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5197   12.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908   12.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.2368   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197   11.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7  6  1  4  0  0  0
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M  END
> <DATABASE_ID>
CDB001175

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H77O10P/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/h12-15,18,20,39-40,43-44H,3-11,16-17,19,21-38H2,1-2H3,(H,47,48)/t39-,40+/m0/s1

> <INCHI_KEY>
MFMFDUSGTGUBKM-IOLBBIBUSA-N

> <FORMULA>
C42H77O10P

> <MOLECULAR_WEIGHT>
773.0285

> <EXACT_MASS>
772.525435196

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
94.07003736419423

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-(octadec-11-enoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.14

> <JCHEM_LOGP>
11.629561209333332

> <ALOGPS_LOGS>
-6.97

> <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>
217.06269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-(octadec-11-enoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001175

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

$$$$