LMGP01020114
  LIPID_MAPS_STRUCTURE_DATABASE

 39 38  0  0  0  0  0  0  0  0999 V2000
   19.0763    7.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3775    7.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6785    7.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4802    6.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6724    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7753    7.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4741    7.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2043    7.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9032    6.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6022    7.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3010    6.7429    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.0000    7.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3010    5.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0000    6.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4686    7.4460    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.1126    6.8289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.4686    8.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9403    6.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9403    5.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2416    6.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5377    6.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    7.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2696    7.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5653    7.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8609    7.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1566    7.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4522    7.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479    7.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    7.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3392    7.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6348    7.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9305    7.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    7.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5218    7.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174    7.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    7.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087    7.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044    7.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    7.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  5  1  6  0  0  0
  1  4  1  1  0  0  0
  6  1  1  0  0  0  0
  7  6  1  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15  8  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18  5  1  0  0  0  0
 15  7  1  0  0  0  0
 20 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  CHG  2  11   1  16  -1
M  END
> <LM_ID>
LMGP01020114

> <COMMON_NAME>
PC O-18:0/3:1(2E)

> <SYSTEMATIC_NAME>
1-octadecyl-2-(2E-propionyl)-sn-glycero-3-phosphocholine

> <FORMULA>
C29H58NO7P

> <MASS>
563.40

> <CATEGORY>
Glycerophospholipids [GP]

> <MAIN_CLASS>
Glycerophosphocholines [GP01]

> <SUB_CLASS>
1-alkyl,2-acylglycerophosphocholines [GP0102]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
PC(O-18:0/3:1); PC(O-21:1); PC(O-18:0/3:1)

> <INCHI_KEY>
RBNQOFGDVZJUEQ-MUUNZHRXSA-N

> <INCHI>
InChI=1S/C29H58NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-34-26-28(37-29(31)7-2)27-36-38(32,33)35-25-23-30(3,4)5/h7,28H,2,6,8-27H2,1,3-5H3/t28-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
186112

> <ABBREVIATION>
PC O-21:1

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
24779345

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$