Mrv1652303302019562D          

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   -4.5158    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CDB000991

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37H,3-11,13,15-17,19,21-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1

> <INCHI_KEY>
QYYWMYCDFOLKKH-DIPNUNPCSA-N

> <FORMULA>
C39H73O8P

> <MOLECULAR_WEIGHT>
700.9659

> <EXACT_MASS>
700.504305824

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
85.22162102957698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-(octadeca-9,12-dienoyloxy)-3-(octadecanoyloxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
9.14

> <JCHEM_LOGP>
12.93395909733333

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865181

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000003

> <JCHEM_REFRACTIVITY>
199.20900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(octadeca-9,12-dienoyloxy)-3-(octadecanoyloxy)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000991

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

$$$$