Mrv0541 02241201212D          

 38 37  0  0  1  0            999 V2000
   23.5989   -5.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9239   -5.7429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2487   -5.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3109   -5.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5736   -5.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3970   -6.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5116   -6.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9681   -6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6826   -6.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6826   -7.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7130   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4275   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8564   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5709   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2854   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9999   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7144   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4288   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1433   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8578   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5722   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2868   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0012   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7157   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4302   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8591   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0181   -5.3445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.4316   -6.0459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.6043   -4.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7195   -4.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4259   -5.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1330   -4.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8451   -5.3273    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.4400   -6.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2501   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5569   -5.7323    0.0000 C   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
  2  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
  6  9  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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  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  1  0  0  0  0
  5 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  CHG  2  30  -1  35   1
M  END
> <DATABASE_ID>
BMDB0011148

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h13-14,28H,6-12,15-26H2,1-5H3/b14-13-/t28-/m1/s1

> <INCHI_KEY>
ZBOQHUSCQCEBGK-JLRCLJKCSA-N

> <FORMULA>
C28H56NO7P

> <MOLECULAR_WEIGHT>
549.7205

> <EXACT_MASS>
549.379439663

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
64.6210039667134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(acetyloxy)-3-[(9Z)-octadec-9-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.541879156528256

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607605084153

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140951302162491

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
161.98919999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
platelet-activating factor

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011148

> <GENERIC_NAME>
PC(18:1(9Z)e/2:0)

$$$$