KEGG   COMPOUND: C09561Help
Entry
C09561                      Compound                               

Name
Thapsigargin
Formula
C34H50O12
Exact mass
650.3302
Mol weight
650.7536
Structure
Mol fileKCF fileDB search
Sequence
  Organism
Thapsia garganica [TAX:79022]
Brite
Lipids [BR:br08002]
 PR  Prenol Lipids
  PR01 Isoprenoids
   PR0103 C15 isoprenoids (sesquiterpenes)
    PR010341 Guaiane sesquiterpenoids
     C09561  Thapsigargin
Phytochemical compounds [BR:br08003]
 Terpenoids
  Sesquiterpenoids (C15)
   Guaianolide
    C09561  Thapsigargin
BRITE hierarchy
Other DBs
CAS: 67526-95-8
PubChem: 11752
ChEBI: 9516
ChEMBL: CHEMBL96926
LIPIDMAPS: LMPR0103410001
KNApSAcK: C00003375
PDB-CCD: TG1[PDBj]
3DMET: B03081
NIKKAJI: J34.328E
LinkDB All DBs
KCF data Show

ATOM        46
            1   O7a O    29.8726  -16.8365
            2   C7a C    31.2779  -16.1459
            3   C1b C    32.4721  -16.8365
            4   C1b C    33.6732  -16.1459
            5   O6a O    31.2779  -14.7651
            6   C1y C    25.8613  -15.1714
            7   C2y C    25.6156  -16.7404
            8   C1y C    24.6351  -14.5141
            9   C1z C    27.0801  -14.5068
            10  C1y C    26.5312  -17.5733
            11  C2y C    24.2435  -16.7178
            12  C1y C    23.6407  -15.4746
            13  O7a O    24.5697  -13.0021
            14  C1x C    28.3575  -15.0429
            15  O7a O    27.2248  -13.1213
            16  C1a C    28.2848  -13.8201
            17  C1z C    27.9209  -17.5748
            18  O7x O    26.1585  -18.9177
            19  C1a C    23.5942  -17.9346
            20  O7a O    22.3379  -15.0951
            21  C1y C    28.7258  -16.3801
            22  C7a C    27.1985  -11.7428
            23  C1z C    28.4099  -18.8024
            24  O1a O    29.2998  -17.9329
            25  C7x C    27.3300  -19.6783
            26  C1a C    28.3882  -20.1724
            27  O1a O    29.7444  -19.1692
            28  O6a O    27.3263  -21.0600
            29  C1a C    28.3838  -11.0258
            30  O6a O    25.9898  -11.0745
            31  C7a C    20.7907  -15.9276
            32  C2c C    19.5965  -15.2370
            33  O6a O    20.7907  -17.3084
            34  C7a C    23.1872  -12.2230
            35  O6a O    22.1966  -12.9045
            36  C1b C    23.2014  -10.8435
            37  C1a C    34.8800  -16.8455
            38  C1a C    18.3880  -15.9337
            39  C2b C    19.5976  -13.8420
            40  C1a C    20.8063  -13.1453
            41  C1b C    21.9955  -10.1430
            42  C1b C    20.7907  -10.8405
            43  C1b C    19.5859  -10.1430
            44  C1b C    18.3811  -10.8405
            45  C1b C    17.1763  -10.1430
            46  C1a C    15.9672  -10.8390
BOND        48
            1    21   1 1 #Down
            2    23  26 1 #Up
            3    23  27 1 #Down
            4    25  28 2
            5    11  12 1
            6    17  21 1
            7    23  25 1
            8     2   3 1
            9    22  29 1
            10    1   2 1
            11   22  30 2
            12    3   4 1
            13   31  20 1
            14   31  32 1
            15    2   5 2
            16    6   7 1
            17    6   8 1
            18    6   9 1
            19   31  33 2
            20    7  10 1
            21    7  11 2
            22    8  12 1
            23    8  13 1 #Up
            24    9  14 1
            25    9  15 1 #Up
            26    9  16 1 #Down
            27   10  17 1
            28   10  18 1
            29   34  35 2
            30   34  36 1
            31   34  13 1
            32    4  37 1
            33   32  38 1
            34   11  19 1
            35   32  39 2
            36   12  20 1 #Down
            37   39  40 1
            38   36  41 1
            39   14  21 1
            40   41  42 1
            41   15  22 1
            42   42  43 1
            43   17  23 1
            44   43  44 1
            45   17  24 1 #Up
            46   44  45 1
            47   18  25 1
            48   45  46 1

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