Mrv0541 08141218052D          

 34 33  0  0  0  0            999 V2000
   -0.6628   -3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   -3.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -3.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296   -3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1755   -0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7724   -0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9391   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7992   -0.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8746   -3.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2401    0.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950   -3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9092   -1.8613    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.8291   -0.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9928   -0.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7455   -1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628   -1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692   -1.2376    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -2.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -4.2081    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
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 20  1  0  0  0  0
 26 22  2  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  2  0  0  0  0
 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33  7  1  0  0  0  0
 34  8  1  0  0  0  0
M  CHG  1  27  -1
M  END
> <DATABASE_ID>
M2MDB001559

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)31-21(17-24)19-30-32(27,28)29-18-20(25)16-23/h7-8,20-21,23-25H,2-6,9-19H2,1H3,(H,27,28)/p-1/b8-7+

> <INCHI_KEY>
ODSTWKSGFQDYQP-BQYQJAHWSA-M

> <FORMULA>
C22H42O9P

> <MOLECULAR_WEIGHT>
481.5372

> <EXACT_MASS>
481.256644454

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.93363057414565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (9E)-hexadec-9-enoate

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.6540759603333335

> <ALOGPS_LOGS>
-5.00

> <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>
121.71239999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (9E)-hexadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21150

> <GENERIC_NAME>
2-Acyl-sn-glycero-3-phosphoglycerol (N-C16:1)

$$$$