Mrv0541 02231221482D          

 30 29  0  0  1  0            999 V2000
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    9.6437  -13.8396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.1705  -14.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  3  1  0  0  0  0
  2  6  1  1  0  0  0
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  5 29  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007856

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@](O)([H])COP(O)(=O)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26)/b7-6-,10-9-/t20-/m1/s1

> <INCHI_KEY>
ZQTAMPRZFOOEEP-KKFOGOCZSA-N

> <FORMULA>
C21H39O7P

> <MOLECULAR_WEIGHT>
434.5039

> <EXACT_MASS>
434.243340114

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.84868037724627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
5.123767865

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.531115837556447

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.505317785248875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4039997949880556

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
116.41559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-linoleylglycerol 3-phosphate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007856

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

$$$$