LMFA08020419
  LIPID_MAPS_STRUCTURE_DATABASE

 15 14  0     0  0            999 V2000
   -1.8234   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1048   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  1  0  0  0
  4 15  2  0     0  0
M  END
> <LM_ID>
LMFA08020419

> <COMMON_NAME>
Pantothenic acid

> <SYSTEMATIC_NAME>
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid

> <FORMULA>
C9H17NO5

> <MASS>
219.11

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Fatty amides [FA08]

> <SUB_CLASS>
N-acyl amines [FA0802]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
vitamin B5

> <INCHI_KEY>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

> <INCHI>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

> <SMILES>
C(C(C)(C)[C@@H](O)C(=O)NCCC(=O)O)O

> <KEGG_ID>
C00864

> <HMDB_ID>
-

> <CHEBI_ID>
46905

> <ABBREVIATION>
NA 9:1;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
6613

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
10116

> <CITATION>
18105643

$$$$