Mrv1652303302020122D          

 59 58  0  0  1  0            999 V2000
   21.5829   -3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9078   -3.5896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2327   -3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2580   -3.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5575   -3.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3810   -4.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9331   -3.1999    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5434   -2.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3229   -3.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6083   -2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2834   -3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9585   -2.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6337   -3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4955   -4.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2715   -2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5348   -2.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3465   -2.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968   -3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258   -3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8402   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548   -3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2693   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9838   -3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6982   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4127   -3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1272   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8416   -3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5561   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2706   -3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9851   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6996   -3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4141   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1286   -3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8430   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8430   -2.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5203   -4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348   -4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9492   -4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6638   -4.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3782   -4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0928   -4.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8072   -4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217   -4.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2362   -4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9506   -4.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6651   -4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3796   -4.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0941   -4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8086   -4.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5231   -4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2376   -4.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9520   -4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6665   -4.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6665   -5.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0115   -3.1379    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.7516   -3.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3761   -2.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6469   -3.8780    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  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
 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
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 45 44  1  0  0  0  0
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 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>
CDB001235

> <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/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H80O13P2/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/h12,14,18,20,39-40,43H,3-11,13,15-17,19,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b14-12-,20-18-/t39-,40+/m0/s1

> <INCHI_KEY>
BEGQHSCGKQAIAS-KKUBIFFLSA-N

> <FORMULA>
C42H80O13P2

> <MOLECULAR_WEIGHT>
855.0243

> <EXACT_MASS>
854.50741567

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
96.73522900317914

> <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)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.49

> <JCHEM_LOGP>
11.867916834666666

> <ALOGPS_LOGS>
-6.16

> <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>
226.81900000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001235

> <GENERIC_NAME>
PGP(18:0/18:2(9Z,12Z))

$$$$