KEGG   COMPOUND: C08589
Entry
C08589                      Compound                               
Name
Crocin
Formula
C44H64O24
Exact mass
976.3788
Mol weight
976.9646
Structure
Reaction
Pathway
map00999  Biosynthesis of various plant secondary metabolites
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Module
M00900  Crocin biosynthesis, crocetin => crocin
Enzyme
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Carotenoids and apocarotenoids
   Apocarotenoids
    C08589  Crocin
Other DBs
CAS: 42553-65-1
PubChem: 10782
ChEBI: 79068
KNApSAcK: C00003769
3DMET: B02246
NIKKAJI: J16.015F
LinkDB
KCF data

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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