Mrv1652303302020122D          

 59 58  0  0  1  0            999 V2000
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   20.9049   -3.5738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.2552   -3.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3781   -4.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9302   -3.1841    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5405   -2.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6054   -2.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2805   -3.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9556   -2.7943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   21.4926   -4.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5319   -2.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1228   -3.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518   -3.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9808   -3.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6953   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3753   -4.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0898   -4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2332   -4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9477   -4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6440   -3.8622    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
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  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
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 11 10  1  0  0  0  0
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  2 14  1  1  0  0  0
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 59 56  1  0  0  0  0
 15 56  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB001237

> <DATABASE_NAME>
CDB

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

> <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/h6,8,12,14,18,20,39-40,43H,3-5,7,9-11,13,15-17,19,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b8-6-,14-12-,20-18-/t39-,40+/m0/s1

> <INCHI_KEY>
UREAXWRGANGTBR-MWIPVWBPSA-N

> <FORMULA>
C42H78O13P2

> <MOLECULAR_WEIGHT>
853.0084

> <EXACT_MASS>
852.491765606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.54555494016844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.42

> <JCHEM_LOGP>
11.505995178

> <ALOGPS_LOGS>
-6.11

> <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>
6.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001237

> <GENERIC_NAME>
PGP(18:0/18:3(9Z,12Z,15Z))

$$$$