KEGG   COMPOUND: C08589Help
Entry
C08589                      Compound                               

Name
Crocin
Formula
C44H64O24
Exact mass
976.3788
Mol weight
976.9646
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00999  Biosynthesis of secondary metabolites - unclassified
map01110  Biosynthesis of secondary metabolites
Enzyme
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Carotenoids and apocarotenoids
   Apocarotenoids
    C08589  Crocin
Major components of natural products [BR:br08323]
 Crude drugs
  Saffron
   C08589  Crocin
 Medicinal herbs
  Saffron
   C08589  Crocin
BRITE hierarchy
Other DBs
CAS: 42553-65-1
PubChem: 10782
ChEBI: 79068
ChEMBL: CHEMBL446785
KNApSAcK: C00003769
3DMET: B02246
NIKKAJI: J16.015F
LinkDB All DBs
KCF data Show

ATOM        68
            1   C1y C    44.7777  -14.7541
            2   O2x O    43.5800  -15.4703
            3   C1b C    45.9989  -15.4468
            4   C1y C    44.7658  -13.3565
            5   C1y C    42.3585  -14.7776
            6   O2a O    47.0556  -14.5307
            7   C1y C    43.5681  -12.6638
            8   O1a O    45.9754  -12.6519
            9   C1y C    42.3469  -13.3800
            10  O7a O    41.1608  -15.4822
            11  C1y C    48.2537  -13.6745
            12  O1a O    43.5565  -11.2662
            13  O1a O    41.1373  -12.6873
            14  C7a C    41.1727  -16.8795
            15  O2x O    49.4865  -14.3672
            16  C1y C    48.2418  -12.2773
            17  C2c C    39.9746  -17.5840
            18  O6a O    42.3939  -17.5840
            19  C1y C    50.6845  -13.6510
            20  C1y C    49.4630  -11.5727
            21  O1a O    47.0441  -11.5843
            22  C2b C    38.7534  -16.8795
            23  C1a C    39.9631  -18.9813
            24  C1y C    50.6726  -12.2653
            25  C1b C    51.8938  -14.3440
            26  O1a O    49.4514  -10.1751
            27  C2b C    37.5322  -17.5840
            28  O1a O    51.8822  -11.5492
            29  O1a O    52.9624  -13.4280
            30  C2b C    36.3226  -16.8795
            31  C2c C    35.1133  -17.5840
            32  C2b C    33.8802  -16.8795
            33  C1a C    35.1714  -18.9813
            34  C2b C    32.6706  -17.5840
            35  C2b C    31.4729  -16.8795
            36  C2b C    30.2517  -17.5840
            37  C2c C    29.0421  -16.8795
            38  C2b C    27.8209  -17.5840
            39  C1a C    29.0421  -15.4703
            40  C2b C    26.6113  -16.8795
            41  C2b C    25.3901  -17.5840
            42  C2c C    24.1688  -16.8795
            43  C7a C    22.9592  -17.5840
            44  C1a C    24.1688  -15.4703
            45  O7a O    22.9592  -18.9813
            46  O6a O    21.7496  -16.8795
            47  C1y C    21.7615  -19.6859
            48  O2x O    20.5400  -18.9813
            49  C1y C    21.7615  -21.0835
            50  C1y C    19.3423  -19.6859
            51  C1y C    20.5400  -21.7881
            52  O1a O    22.9592  -21.7881
            53  C1b C    18.1327  -18.9813
            54  C1y C    19.3423  -21.0835
            55  O1a O    20.5400  -23.1854
            56  O2a O    17.0644  -19.8974
            57  O1a O    18.1327  -21.7881
            58  C1y C    15.8547  -20.7420
            59  O2x O    14.6335  -20.0374
            60  C1y C    15.8547  -22.1392
            61  C1y C    13.4355  -20.7420
            62  C1y C    14.6335  -22.8322
            63  O1a O    17.0524  -22.8322
            64  C1y C    13.4355  -22.1392
            65  C1b C    12.2143  -20.0374
            66  O1a O    14.6335  -24.2414
            67  O1a O    12.2143  -22.8322
            68  O1a O    11.1576  -20.9534
BOND        71
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 2
            22   17  23 1
            23   19  24 1
            24   19  25 1 #Up
            25   20  26 1 #Up
            26   22  27 1
            27   24  28 1 #Down
            28   25  29 1
            29   27  30 2
            30   30  31 1
            31   31  32 2
            32   31  33 1
            33   32  34 1
            34   34  35 2
            35   35  36 1
            36   36  37 2
            37   37  38 1
            38   37  39 1
            39   38  40 2
            40   40  41 1
            41   41  42 2
            42   42  43 1
            43   42  44 1
            44   43  45 1
            45   43  46 2
            46   47  45 1 #Up
            47   47  48 1
            48   47  49 1
            49   48  50 1
            50   49  51 1
            51   49  52 1 #Down
            52   50  53 1 #Up
            53   50  54 1
            54   51  55 1 #Up
            55   53  56 1
            56   54  57 1 #Down
            57   58  56 1 #Up
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   60  62 1
            62   60  63 1 #Down
            63   61  64 1
            64   61  65 1 #Up
            65   62  66 1 #Up
            66   64  67 1 #Down
            67   65  68 1
            68    7   9 1
            69   20  24 1
            70   51  54 1
            71   62  64 1

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