LMFA13040126
  LIPID_MAPS_STRUCTURE_DATABASE

 30 32  0     0  0            999 V2000
    9.4762   -4.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4263   -6.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9779   -6.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992   -4.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5656   -4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5656   -5.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992   -6.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387   -5.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387   -4.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9779   -4.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6062   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828   -3.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3467   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2107   -3.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0748   -2.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791   -7.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157   -7.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437   -7.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154  -10.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7511  -10.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -9.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   -8.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184   -9.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484  -10.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -8.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7972   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6584   -3.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7973   -1.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  6     0  0
  5  1  1  1     0  0
  6  2  1  6     0  0
  8  3  1  1     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
  3 16  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 19 24  2  0     0  0
 22 17  1  0     0  0
 17 25  2  0     0  0
 25 26  1  0     0  0
 23 26  1  0     0  0
 12 11  1  0     0  0
 15 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 28 30  2  0     0  0
 12  1  1  6     0  0
M  END
> <LM_ID>
LMFA13040126

> <COMMON_NAME>
icas#1

> <SYSTEMATIC_NAME>
6R-((1H-indol-3-ylcarbonyl)3,6-dideoxy-alpha-L-arabino-hexopyranosyloxy)-heptanoic acid

> <FORMULA>
C22H29NO7

> <MASS>
419.19

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Fatty acyl glycosides [FA13]

> <SUB_CLASS>
Ascarosides [FA1304]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
6R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-heptanoic acid

> <INCHI_KEY>
YRHZEQFAUQVVIS-FAVIALCLSA-N

> <INCHI>
InChI=1S/C22H29NO7/c1-13(7-3-6-10-20(25)26)28-22-18(24)11-19(14(2)29-22)30-21(27)16-12-23-17-9-5-4-8-15(16)17/h4-5,8-9,12-14,18-19,22-24H,3,6-7,10-11H2,1-2H3,(H,25,26)/t13-,14+,18-,19-,22-/m1/s1

> <SMILES>
O([C@H](C)CCCCC(=O)O)[C@H]1[C@H](O)C[C@@H](OC(=O)C2=CNC3C=CC=CC=32)[C@H](C)O1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
79051

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
86289738

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
6239

> <CITATION>
22239548

$$$$