ContaminantDB: Showing structure for CHEM003006: Tenuazonic acid

54678599
  -OEChem-09042107213D

29 29  0     1  0  0  0  0  0999 V2000
    0.2873    1.9575    1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -2.2907   -0.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116    1.7450   -0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280   -1.4555    0.5183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308    0.2950    0.3946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9567   -0.1936    1.0659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1237    0.3179   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    0.6489    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -0.5875    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -0.0073    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357   -1.3950   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936    0.7977   -1.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    0.5449   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.3774   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    1.3140    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -0.3116    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822   -0.6754   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    0.9876   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -2.3108    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640   -1.5815    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -0.1321    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   -0.7176    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282    1.7555   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064    0.0717   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    0.9375   -2.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422    2.3324    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268   -0.8691   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -1.1217    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064    0.2098   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54678599

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
59
51
15
17
3
26
10
43
54
47
37
60
35
58
39
57
13
52
44
55
22
24
29
25
23
42
50
11
38
14
49
12
46
28
36
27
31
56
20
34
53
9
30
8
48
16
41
6
32
2
7
18
45
4
33
40
21
5
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.53
10 0.03
11 0.62
13 0.49
14 0.06
19 0.37
2 -0.57
26 0.45
3 -0.57
4 -0.73
6 0.44
8 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 9 hydrophobe
5 4 6 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
20

> <PUBCHEM_CONFORMER_ID>
0342544700000001

> <PUBCHEM_MMFF94_ENERGY>
21.9724

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18411131425126133533
11769659 78 14836122152217724076
12138202 97 18113334219533658819
12491281 212 15719392815221465836
13464514 151 17753599153258042237
13839132 238 17096078100408484511
14128692 85 15985096466042017329
15219456 202 18113618945789829167
16945 1 18202274814578754915
17844478 74 18041011660615516137
18186145 218 18411986883653305468
20281407 28 12247684893415496029
20344682 1 18042415797099223619
20653085 51 17240491320454748364
20711983 171 16443058391890941868
21028194 46 18114468941192128940
21947302 44 17968929791047949741
22802520 49 18043247942570098581
22959321 8 18337658789566839589
23114952 82 18116716201188745439
23402539 116 17846501413684823300
23557571 272 17531256054113353151
23559900 14 18059019501485695676
25 1 18409448059680701969
2748010 2 18054508281478267720
305870 269 15792003420790121033
353137 74 18339647732902354568
528886 8 18272658956092985866
81228 2 16898198739086035899

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
5.39
1.7
1.29
0.35
0.22
-0.2
-0.79
-1.76
-0.71
-0.1
1.02
-0.32
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.759

> <PUBCHEM_SHAPE_VOLUME>
154.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM003006: Tenuazonic acid

Structure for CHEM003006: Tenuazonic acid