Mrv0541 02231221002D          

 28 28  0  0  0  0            999 V2000
   19.2636  -10.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7097  -11.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8543  -11.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1159  -11.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3912  -12.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2595  -12.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1377  -11.9098    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0237  -11.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2910  -12.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307  -12.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451  -12.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596  -12.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741  -12.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885  -12.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1031  -12.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175  -12.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320  -12.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2465  -12.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609  -12.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6754  -12.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3899  -12.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1044  -12.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8189  -12.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5333  -12.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2478  -12.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9623  -12.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6767  -12.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6767  -13.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
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 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
  5 27  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007005

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCCCC(=O)OCC1COP(O)(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H39O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)25-18-20-19-26-28(23,24)27-20/h7-8,20H,2-6,9-19H2,1H3,(H,23,24)/b8-7-

> <INCHI_KEY>
AXUULXHJKNFQON-FPLPWBNLSA-N

> <FORMULA>
C21H39O6P

> <MOLECULAR_WEIGHT>
418.5045

> <EXACT_MASS>
418.248425492

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.00474213671123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxy-2-oxo-1,3,2λ⁵-dioxaphospholan-4-yl)methyl (11Z)-octadec-11-enoate

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
6.382227313

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8399068895320578

> <JCHEM_PKA_STRONGEST_BASIC>
-7.038668785414214

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
111.51999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxy-2-oxo-1,3,2λ⁵-dioxaphospholan-4-yl)methyl (11Z)-octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007005

> <GENERIC_NAME>
CPA(18:1(11Z)/0:0)

> <SYNONYMS>
1-(11Z-octadecenoyl)-cyclophosphatidic acid; 1-vaccenoyl-glycero-3-cyclophosphate; cPA(18:1); cPA(18:1/0:0); cPA(18:1n7/0:0); cPA(18:1w7/0:0); Cyclic Phosphatidic acid(18:1); Cyclic Phosphatidic acid(18:1/0:0); Cyclic Phosphatidic acid(18:1n7/0:0); Cyclic Phosphatidic acid(18:1w7/0:0)

$$$$