ENTRY       C00751                      Compound
NAME        Squalene;
            Spinacene;
            Supraene
FORMULA     C30H50
EXACT_MASS  410.3913
MOL_WEIGHT  410.718
REACTION    R02872 R02874 R02875 R02876 R06223 R07322 R07323 R08535 
            R09712 R10167 R10169 R11401 R12355
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
ENZYME      1.3.1.96        1.14.14.17      1.14.19.-       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
DBLINKS     CAS: 111-02-4
            PubChem: 4013
            ChEBI: 15440
            ChEMBL: CHEMBL458402
            LIPIDMAPS: LMPR0106010002
            LipidBank: SST0122
            KNApSAcK: C00003755
            PDB-CCD: SQL
            3DMET: B00166
            NIKKAJI: J5.103I
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
///
