Mrv0541 08141218052D          

 36 35  0  0  0  0            999 V2000
    0.5413   -4.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -4.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -4.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -4.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -4.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759   -3.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   -4.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991   -3.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3690   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106   -3.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805   -3.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4222   -2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1921   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8337   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8915   -1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4799   -1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6568   -2.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1215   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152   -2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6036   -2.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5331   -1.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5019   -4.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9932   -0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7320   -3.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5870   -2.6581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5497   -1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7100   -1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4267   -2.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2453   -2.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0684   -2.0165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -2.9797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -4.9059    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
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28 24  2  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  2  0  0  0  0
 34 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35  7  1  0  0  0  0
 36  8  1  0  0  0  0
M  CHG  1  29  -1
M  END
> <DATABASE_ID>
M2MDB001561

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h7-8,22-23,25-27H,2-6,9-21H2,1H3,(H,29,30)/p-1/b8-7+

> <INCHI_KEY>
MQIOPFNXRQHRLN-BQYQJAHWSA-M

> <FORMULA>
C24H46O9P

> <MOLECULAR_WEIGHT>
509.5904

> <EXACT_MASS>
509.287944582

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.22399882556688

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (11E)-octadec-11-enoate

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.543213290333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.593837531498309

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907783310204973

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
145.57999999999998

> <JCHEM_REFRACTIVITY>
130.91439999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (11E)-octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21152

> <GENERIC_NAME>
2-Acyl-sn-glycero-3-phosphoglycerol (N-C18:1)

$$$$