KEGG   COMPOUND: C16939Help
Entry
C16939                      Compound                               

Name
Crataegolic acid;
Masilinic acid
Formula
C30H48O4
Exact mass
472.3553
Mol weight
472.6997
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Triterpenoids (C30)
   Ursanes
    C16939  Crataegolic acid
BRITE hierarchy
Other DBs
CAS: 4373-41-5
PubChem: 96023428
ChEBI: 66682
ChEMBL: CHEMBL201515
LIPIDMAPS: LMPR0106180014
KNApSAcK: C00030742
NIKKAJI: J22.580K
LinkDB All DBs
KCF data Show

ATOM        34
            1   C1y C    21.9399  -20.2515
            2   C1y C    21.9399  -21.6595
            3   C1z C    23.1592  -22.3635
            4   C1y C    24.3787  -21.6595
            5   C1z C    24.3787  -20.2515
            6   C1x C    23.1592  -19.5475
            7   C1x C    25.5980  -22.3635
            8   C1x C    26.8173  -21.6595
            9   C1z C    26.8173  -20.2515
            10  C1y C    25.5980  -19.5475
            11  C1z C    28.0368  -19.5475
            12  C2y C    28.0368  -18.1395
            13  C2x C    26.8173  -17.4355
            14  C1x C    25.5980  -18.1395
            15  C1x C    29.2561  -20.2515
            16  C1x C    30.4754  -19.5475
            17  C1z C    30.4754  -18.1395
            18  C1y C    29.2561  -17.4355
            19  C1x C    31.6949  -17.4355
            20  C1x C    31.6949  -16.0275
            21  C1z C    30.4754  -15.3235
            22  C1x C    29.2561  -16.0275
            23  C1a C    22.3737  -23.7091
            24  C1a C    24.0849  -23.7091
            25  O1a O    20.7206  -22.3635
            26  O1a O    20.7206  -19.5475
            27  C1a C    24.3787  -18.8435
            28  C1a C    26.8173  -19.3335
            29  C1a C    28.0368  -20.9555
            30  C6a C    31.6948  -18.8435
            31  O6a O    33.0549  -18.4791
            32  O6a O    31.6948  -20.2515
            33  C1a C    29.7714  -14.1041
            34  C1a C    31.1794  -14.1041
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27    3  23 1
            28    3  24 1
            29    2  25 1 #Up
            30    1  26 1 #Down
            31    5  27 1 #Up
            32    9  28 1 #Up
            33   11  29 1 #Down
            34   17  30 1 #Up
            35   30  31 1
            36   30  32 2
            37   21  33 1
            38   21  34 1

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