Mrv1652303302020132D          

 59 58  0  0  1  0            999 V2000
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   10.2592   -3.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9737   -3.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 56  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB001252

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O13P2/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/h5-8,11-14,17-20,39-40,43H,3-4,9-10,15-16,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40+/m0/s1

> <INCHI_KEY>
VITLGJCFKJBCGM-BIECOUIGSA-N

> <FORMULA>
C42H72O13P2

> <MOLECULAR_WEIGHT>
846.9608

> <EXACT_MASS>
846.444815414

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
92.20479365531665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
10.420230208

> <ALOGPS_LOGS>
-5.80

> <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>
231.2854000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001252

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

$$$$