Mrv1652303302020132D
133132 0 0 1 0 999 V2000
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21.4932 -4.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.0904 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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27.0092 -3.1230 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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15 56 1 0 0 0 0
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1 61 1 0 0 0 0
3 62 1 0 0 0 0
3 63 1 0 0 0 0
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13 68 1 0 0 0 0
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18 70 1 0 0 0 0
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20 75 1 0 0 0 0
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59133 1 0 0 0 0
M END
> <DATABASE_ID>
CDB001241
> <DATABASE_NAME>
CDB
> <SMILES>
[H]O[C@@]([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])([H])OP(=O)(O[H])OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C42H76O13P2/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/h6,8,12-15,18,20,39-40,43H,3-5,7,9-11,16-17,19,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b8-6-,14-12-,15-13-,20-18-/t39-,40+/m0/s1
> <INCHI_KEY>
UPNQEJKFQCTGTN-KEXKQFALSA-N
> <FORMULA>
C42H76O13P2
> <MOLECULAR_WEIGHT>
850.9926
> <EXACT_MASS>
850.476115542
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
133
> <JCHEM_AVERAGE_POLARIZABILITY>
95.5476630325856
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid
> <ALOGPS_LOGP>
7.25
> <JCHEM_LOGP>
11.144073521333333
> <ALOGPS_LOGS>
-6.06
> <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>
229.05220000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.49e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB001241
> <GENERIC_NAME>
PGP(18:1(11Z)/18:3(9Z,12Z,15Z))
$$$$