Mrv0541 08141218172D          

 51 52  0  0  0  0            999 V2000
  -18.0908    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   10.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6618    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2329    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2645    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9776    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3914    8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8039    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9789    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    5.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    5.4947    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4053    4.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5487    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    5.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053    7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053    5.4947    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 33 21  1  0  0  0  0
 33 27  1  0  0  0  0
 34 22  1  0  0  0  0
 34 28  1  0  0  0  0
 35 23  1  0  0  0  0
 35 27  1  0  0  0  0
 35 33  1  0  0  0  0
 36 24  1  0  0  0  0
 36 28  1  0  0  0  0
 36 34  1  0  0  0  0
 37 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 41 29  1  0  0  0  0
 42 37  1  0  0  0  0
 43 39  2  0  0  0  0
 44 40  2  0  0  0  0
 47 31  1  0  0  0  0
 47 39  1  0  0  0  0
 48 30  1  0  0  0  0
 49 32  1  0  0  0  0
 50 38  1  0  0  0  0
 50 40  1  0  0  0  0
 51 45  1  0  0  0  0
 51 46  2  0  0  0  0
 51 48  1  0  0  0  0
 51 49  1  0  0  0  0
M  CHG  1  45  -1
M  END
> <DATABASE_ID>
M2MDB001726

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCC1CC1CCCCCCCC(=O)OCC(COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H75O10P/c1-3-5-7-15-21-33-27-35(33)23-17-11-9-13-19-25-39(43)47-31-38(32-49-51(45,46)48-30-37(42)29-41)50-40(44)26-20-14-10-12-18-24-36-28-34(36)22-16-8-6-4-2/h33-38,41-42H,3-32H2,1-2H3,(H,45,46)/p-1

> <INCHI_KEY>
OBXHKDVMOWISFV-UHFFFAOYSA-M

> <FORMULA>
C40H74O10P

> <MOLECULAR_WEIGHT>
745.9833

> <EXACT_MASS>
745.5019601

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
89.74350137230317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propan-2-yl 8-(2-hexylcyclopropyl)octanoate

> <ALOGPS_LOGP>
7.61

> <JCHEM_LOGP>
10.268538769333333

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
151.64999999999998

> <JCHEM_REFRACTIVITY>
199.57520000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propan-2-yl 8-(2-hexylcyclopropyl)octanoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21324

> <GENERIC_NAME>
Cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, N-C16:0 cyclo)

$$$$