
  Mrv0541 08141218052D          

 32 31  0  0  0  0            999 V2000
   -1.8359   -3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -3.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922   -2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4223    0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352   -0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609   -0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6296    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6665   -1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0167    0.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2701   -2.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4315    1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775   -2.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2201   -1.0218    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0760    0.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536   -0.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8738   -1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6481   -0.4273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -1.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -3.5163    0.0000 H   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  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
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  2  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31  7  1  0  0  0  0
 32  8  1  0  0  0  0
M  CHG  1  25  -1
M  END
> <DATABASE_ID>
M2MDB001557

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCC(=O)OC(CO)COP([O-])(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H39O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)29-19(15-22)17-28-30(25,26)27-16-18(23)14-21/h7-8,18-19,21-23H,2-6,9-17H2,1H3,(H,25,26)/p-1/b8-7+

> <INCHI_KEY>
BHICCPXVDIQMCF-BQYQJAHWSA-M

> <FORMULA>
C20H38O9P

> <MOLECULAR_WEIGHT>
453.4841

> <EXACT_MASS>
453.225344326

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.71285456749565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (7E)-tetradec-7-enoate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.764938630333334

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.593837531498306

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907783310204973

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
145.57999999999998

> <JCHEM_REFRACTIVITY>
112.51039999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (7E)-tetradec-7-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
