KEGG   COMPOUND: C00751Help
Entry
C00751                      Compound                               

Name
Squalene;
Spinacene;
Supraene
Formula
C30H50
Exact mass
410.3913
Mol weight
410.718
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00100  Steroid biosynthesis
map00909  Sesquiterpenoid and triterpenoid biosynthesis
map01060  Biosynthesis of plant secondary metabolites
map01062  Biosynthesis of terpenoids and steroids
map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
map01070  Biosynthesis of plant hormones
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map01130  Biosynthesis of antibiotics
Enzyme
1.3.1.96        1.14.14.17      1.17.8.1        2.1.1.262       
2.5.1.21        4.2.1.123       4.2.1.129       5.4.99.17       
5.4.99.37
Brite
Lipids [BR:br08002]
 PR  Prenol Lipids
  PR01 Isoprenoids
   PR0106 C30 isoprenoids (triterpenes)
    PR010601 Acyclic triterpenoids
     C00751  Squalene
Phytochemical compounds [BR:br08003]
 Terpenoids
  Triterpenoids (C30)
   Liner triterpenes
    C00751  Squalene
Pharmaceutical additives in Japan [BR:br08316]
 Base
  C00751  [508064] Squalene
 Flexibilizer
  C00751  [508064] Squalene
 Emulsion
  C00751  [508064] Squalene
 Solubilizer
  C00751  [508064] Squalene
 Solvent
  C00751  [508064] Squalene
BRITE hierarchy
Other DBs
CAS: 111-02-4
PubChem: 4013
ChEBI: 15440
ChEMBL: CHEMBL458402
LIPIDMAPS: LMPR0106010002
LipidBank: SST0122
KNApSAcK: C00003755
PDB-CCD: SQL[PDBj]
3DMET: B00166
NIKKAJI: J5.103I
LinkDB All DBs
KCF data Show

ATOM        30
            1   C2c C    11.2700  -23.7300
            2   C2b C    12.4824  -23.0300
            3   C1b C    13.6949  -23.7300
            4   C1b C    14.9073  -23.0300
            5   C2c C    16.1197  -23.7300
            6   C2b C    17.3322  -23.0300
            7   C1b C    18.5446  -23.7300
            8   C1b C    19.7570  -23.0300
            9   C2c C    20.9695  -23.7300
            10  C2b C    22.1819  -23.0300
            11  C1b C    23.3944  -23.7300
            12  C1b C    24.6068  -23.0300
            13  C2b C    25.8192  -23.7300
            14  C2c C    27.0317  -23.0300
            15  C1b C    28.2441  -23.7300
            16  C1b C    29.4565  -23.0300
            17  C2b C    30.6690  -23.7300
            18  C2c C    31.8814  -23.0300
            19  C1b C    33.0938  -23.7300
            20  C1b C    34.3063  -23.0300
            21  C2b C    35.5187  -23.7300
            22  C1a C    10.0576  -23.0300
            23  C1a C    11.2700  -25.1300
            24  C2c C    36.7094  -23.0423
            25  C1a C    37.8946  -23.7263
            26  C1a C    36.7095  -21.6303
            27  C1a C    16.1197  -25.1299
            28  C1a C    20.9695  -25.1297
            29  C1a C    27.0317  -21.6300
            30  C1a C    31.8814  -21.6304
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21    1  22 1
            22    1  23 1
            23   21  24 2
            24   24  25 1
            25   24  26 1
            26    5  27 1
            27    9  28 1
            28   14  29 1
            29   18  30 1

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