Mrv0541 02231221472D          

 30 29  0  0  1  0            999 V2000
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    9.8892   -8.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5644   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -8.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2395   -8.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4161   -9.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3015   -9.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345   -8.6244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8417   -9.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345   -7.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229   -9.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1001   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3856   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6711   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9567   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0987   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3843   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5263   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8119   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9540   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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  1  0  0  0
  2  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
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  8  4  1  0  0  0  0
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 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
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 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
  5 29  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01170

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H41O7P/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/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1

> <INCHI_KEY>
WRGQSWVCFNIUNZ-GDCKJWNLSA-N

> <FORMULA>
C21H41O7P

> <MOLECULAR_WEIGHT>
436.5198

> <EXACT_MASS>
436.258990178

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.155153434673906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
5.485689521666666

> <ALOGPS_LOGS>
-5.43

> <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>
115.29899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-oleoyl lysophosphatidic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01170

> <GENERIC_NAME>
PA(18:1(9Z)/0:0)

> <SYNONYMS>
1-Acyl-sn-glycerol 3-phosphate; 2-Lysophosphatidate; LPA; Lysophosphatidate

$$$$