Ketcher 12021623272D 1   1.00000     0.00000     0

 37 36  0     1  0            999 V2000
   15.2192  -20.9554    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.3535  -21.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4876  -20.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218  -21.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7561  -20.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904  -21.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218  -22.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0245  -20.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2192  -19.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0851  -21.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4779  -21.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9507  -20.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8165  -21.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6824  -20.9554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6824  -19.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5482  -21.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5482  -20.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7565  -22.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7565  -23.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8892  -22.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885  -19.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885  -20.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226  -19.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226  -21.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5568  -19.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5568  -20.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910  -19.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252  -19.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8252  -20.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594  -19.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937  -19.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596  -21.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938  -20.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543  -21.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546  -19.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0219  -19.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  4  7  1  6     0  0
  6  8  1  0     0  0
  1  9  2  0     0  0
  1 10  1  0     0  0
  1 11  1  0     0  0
 10 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 14 16  1  0     0  0
 14 17  1  0     0  0
  7 18  1  0     0  0
 18 19  1  0     0  0
 18 20  2  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 34 33  1  0     0  0
 22 35  1  0     0  0
 35  8  1  0     0  0
 21 36  1  0     0  0
 36 37  1  0     0  0
M  CHG  2  11  -1  14   1
M  END
> <ID>
CHEBI:52450

> <NAME>
2-O-acetyl-1-O-octadecyl-sn-glycero-3-phosphocholine

> <DEFINITION>
A 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine which has octadecyl as the alkyl group. PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:26164; CHEBI:52390; CHEBI:75217

> <SYNONYM>
Ro 14-8161; platelet-activating factor; Platelet-activating factor; platelet activating factor-acether; platelet activating factor; phosphatidylcholine (O-18:0/2:0); PC(O-18:0/2:0); PC(O-18:0/2:0); PAF-acether; PAF acether; PAF; C18:0 PAF; C18-PAF-acether; C18-PAF; C18-Paf; Blood platelet-activating factor; Blood platelet-activating factor; Blood platelet activating factor-aether; blood platelet activating factor-acether; AGEPC; acetyl-glyceryl-ether-phosphorylcholine; 1-octadecyl-2-acetyl-sn-glycero-3-phosphocholine; 1-O-Stearyl-2-acetyl-sn-glyceryl-3-phosphorylcholine; 1-O-Stearoyl-2-acetyl-sn-glyceryl-3-phosphorylcholine; 1-O-octadecyl-platelet-activating factor; 1-O-Octadecyl-platelet-activating factor; 1-O-octadecyl-PAF; 1-O-octadecyl-2-O-acetyl-sn-glyceryl-3-phosphorylcholine; 1-O-octadecyl-2-O-acetyl-sn-glycero-3-phosphocholine; 1-O-octadecyl-2-acetyl-sn-glyceryl-3-phosphorylcholine; 1-O-octadecyl-2-acetyl-sn-glycero-3-phosphocholine; 1-O-octadecyl 2-O-acetyl sn-glycero-3-phosphorylcholine; 1-0-octadecyl 2-0-acetyl sn-glycero-3-phosphorylcholine; (R)-7-(acetyloxy)-4-hydroxy-N,N,N-trimethyl-3,5,9-trioxa-4-phosphaheptaconasan-1-aminium hydroxide inner salt 4-oxide; (-)-1-O-octadeyl-2-O-acetyl-sn-glycerylphosphocholine

> <IUPAC_NAME>
(2RR)-2-acetoxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate; (2R)-2-acetoxy-3-(octadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate

> <FORMULA>
C28H58NO7P; C28H58NO7P

> <MASS>
551.737

> <MONOISOTOPIC_MASS>
551.39509

> <CHARGE>
0

> <SMILES>
P(OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(C)=O)(=O)(OCC[N+](C)(C)C)[O-]

> <INCHI>
InChI=1S/C28H58NO7P/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/h28H,6-26H2,1-5H3/t28-/m1/s1

> <INCHIKEY>
ZXCIEWBDUAPBJF-MUUNZHRXSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
5364572

> <CAS_REGISTRY_NUMBER>
74389-69-8

> <REAXYS_REGISTRY_NUMBER>
5364572

> <CHEMIDPLUS>
74389-69-8

> <DRUGBANK_ACCESSION>
DB02261

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMGP01020094

> <WIKIPEDIA_ACCESSION>
Platelet-activating_factor

$$$$