LMGP20010006
  LIPID_MAPS_STRUCTURE_DATABASE

 42 41  0     0  0            999 V2000
   21.6618    8.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8005    9.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9388    8.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0774    9.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0774   10.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1599    7.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1639    7.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2161    8.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5235    9.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3851    8.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5179    8.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3794    8.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2411    8.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1026    8.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9643    8.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1026    7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9643    7.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6109    9.0803    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.1720    8.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6109    9.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2614    7.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2614    6.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4001    7.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5312    7.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631    7.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3483    9.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4801    8.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6117    9.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7435    8.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8751    9.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0069    8.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1385    9.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    8.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4021    9.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5337    8.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6655    9.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971    8.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289    9.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7947    7.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7947    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9281    7.8616    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  1  7  1  6  0  0  0
  1  6  1  1  0  0  0
  9  1  1  0  0  0  0
 10  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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21  7  1  0  0  0  0
 18 10  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 40  1  0  0  0  0
  8 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
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  CHG  2  14   1  19  -1
M  END
> <LM_ID>
LMGP20010006

> <COMMON_NAME>
PC 16:0/5:0(COOH)

> <SYSTEMATIC_NAME>
1-hexadecanoyl-2-glutaroyl-sn-glycero-3-phosphocholine

> <FORMULA>
C29H56NO10P

> <MASS>
609.36

> <CATEGORY>
Glycerophospholipids [GP]

> <MAIN_CLASS>
Oxidized glycerophospholipids [GP20]

> <SUB_CLASS>
Oxidized glycerophosphocholines [GP2001]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1-Palmitoyl-2-glutaroyl-sn-glycero-3-phosphorylcholine; PGPC

> <INCHI_KEY>
CDZVJFRXJAUXPP-AREMUKBSSA-N

> <INCHI>
InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36)/t26-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
61822

> <ABBREVIATION>
PC 21:1;O2

> <CAYMAN_ID>
10044

> <SWISSLIPIDS_ID>
SLM:000389543

> <PUBCHEM_COMPOUND_ID>
46907872

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Glycerophospholipids [GP]

> <ALT_MAIN_CLASSES>
Glycerophosphocholines [GP01]

> <ALT_SUB_CLASSES>
Diacylglycerophosphocholines [GP0101]

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9986

> <CITATION>
9153208

$$$$