KEGG   COMPOUND: C08380
Entry
C08380                      Compound                               
Name
2-Heptanone;
Heptan-2-one;
Methyl n-amyl ketone
Formula
C7H14O
Exact mass
114.1045
Mol weight
114.19
Structure
Brite
Lipids [BR:br08002]
 FA  Fatty acyls
  FA12 Oxygenated hydrocarbons
   C08380  Heptan-2-one
Other DBs
CAS: 110-43-0
PubChem: 10576
ChEBI: 5672
LIPIDMAPS: LMFA12000004
KNApSAcK: C00001254
PDB-CCD: HTX[PDBj]
NIKKAJI: J5.091A
KCF data

ATOM        8
            1   C1b C    27.6356  -17.9273
            2   C1b C    28.8702  -17.2661
            3   C5a C    26.4419  -17.1901
            4   C1b C    30.0579  -18.0033
            5   C1a C    25.2133  -17.8513
            6   O5a O    26.4887  -15.7918
            7   C1b C    31.2923  -17.3363
            8   C1a C    32.4801  -18.0795
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1

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Chemical substance (11)   
   PubChem (1)   
   ChEBI (1)   
   HMDB (1)   
   HSDB (1)   
   KNApSAcK (1)   
   LIPIDMAPS (1)   
   MASSBANK (3)   
   NIKKAJI (1)   
   PDB-CCD (1)   
All databases (11)   

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