KEGG   COMPOUND: C18230Help
Entry
C18230                      Compound                               

Name
Calcitroic acid
Formula
C23H34O4
Exact mass
374.2457
Mol weight
374.5137
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 71204-89-2
PubChem: 103061412
ChEBI: 47828
ChEMBL: CHEMBL3544529
LinkDB All DBs
KCF data Show

ATOM        27
            1   C1x C    29.4399  -27.7450
            2   C1y C    29.4399  -29.1129
            3   C1x C    30.6273  -29.7968
            4   C2y C    31.8080  -29.1129
            5   C2y C    31.8080  -27.7450
            6   C1y C    30.6273  -27.0612
            7   C1x C    33.0025  -25.6589
            8   C1x C    33.0025  -27.0267
            9   C2y C    34.1899  -27.7105
            10  C1x C    34.1899  -24.9750
            11  C1z C    35.3704  -25.6589
            12  C1y C    35.3647  -27.0267
            13  C1x C    37.7337  -27.0368
            14  C1x C    37.7396  -25.6689
            15  C1y C    36.5581  -24.9801
            16  C1c C    36.5638  -23.6122
            17  C1b C    37.7416  -22.9302
            18  C6a C    38.9230  -23.6142
            19  C2b C    33.0103  -29.7651
            20  C1a C    35.3584  -24.2911
            21  C1a C    35.3802  -22.9265
            22  C2b C    34.1598  -29.0598
            23  O1a O    28.2557  -29.7973
            24  C2a C    31.8005  -26.3704
            25  O1a O    30.6297  -25.6292
            26  O6a O    40.1444  -22.9111
            27  O6a O    38.9212  -24.9900
BOND        29
            1     2   3 1
            2    15  16 1
            3     3   4 1
            4    16  17 1
            5     7   8 1
            6    17  18 1
            7     8   9 1
            8     9  12 1
            9     9  22 2
            10   11  10 1
            11   22  19 1
            12   10   7 1
            13    4   5 1
            14   11  20 1 #Up
            15    5   6 1
            16   16  21 1 #Down
            17    6   1 1
            18    1   2 1
            19   11  12 1
            20   13  14 1
            21   19   4 2
            22   14  15 1
            23   15  11 1
            24    2  23 1 #Up
            25   12  13 1
            26    5  24 2
            27    6  25 1 #Down
            28   18  26 1
            29   18  27 2

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