Bovine Metabolome Database: Showing structure for BMDB0096120 (Coutaric acid)

57517924
  -OEChem-10042218513D

33 33  0     1  0  0  0  0  0999 V2000
   -1.4978   -0.1846    0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412   -1.0285   -1.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606   -0.6745    1.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    2.1818   -0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340    0.5428    2.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919    1.6015   -1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -2.0805   -0.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897    1.1033    0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -0.6544    0.2923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4174   -0.1463   -1.0280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5967   -0.1806    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    1.2833   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528   -0.4201   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373   -1.0017   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   -0.9605   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763   -0.3508    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403    0.9424    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548   -1.2708   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296    1.4542    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441   -0.7591   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315    0.6034    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -1.7515    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -0.1396   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -1.8510   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -1.9291   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782    0.6014    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    1.6451    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -2.3355   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    2.5171    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -1.4321   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429   -0.3744    2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    3.0964   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7294    0.3760    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 14  2  0  0  0  0
  8 21  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57517924

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
21
9
28
12
13
25
34
27
20
10
29
16
19
22
2
26
36
33
17
7
35
5
32
14
30
24
6
23
18
4
15
31
11
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 0.34
11 0.66
12 0.66
13 0.03
14 0.71
15 -0.18
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 0.08
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.5
32 0.5
33 0.45
4 -0.65
5 -0.57
6 -0.57
7 -0.57
8 -0.53
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
3 3 5 11 anion
3 4 6 12 anion
6 13 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
036DA76400000001

> <PUBCHEM_MMFF94_ENERGY>
42.2031

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.947

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18411415133311907670
10291535 26 18187082815695938101
10912923 1 17775284946026729066
11089746 13 18335410275777480686
11315181 36 17418371424156110682
11545043 162 17240488030604634888
12091667 2 18260265265773348870
12236239 1 17275108336586592518
12403259 118 17530971292990828268
12507557 5 17676491656948308085
12523318 42 15936698184659095217
13288520 33 11743833681977419197
13583140 156 17240757410705506930
13631057 29 17986945444073913871
13675066 3 17968100828395962454
14251764 75 17544750137036919173
15081414 286 18342186570466942684
15183329 4 17988646260144768870
15188451 53 16226334836219772643
15788980 27 18409166602063137214
17093844 174 13479124722643610822
17844677 252 17749399186718091724
17870717 6 12751236995848953089
19433438 28 18113622291574471704
19489759 90 16950281823525741275
20281389 69 18409728491650331328
20325693 3 14476964467671354123
20645477 56 18409163333714337902
20645477 70 17560810901236350662
21033648 144 17987792042314941168
21033648 29 18335411387657487568
21033650 10 15911954710984977792
220451 1 14045750313577541662
23081809 10 16343705405115161094
23402539 116 16559035973906062786
2916195 48 18261108604160988688
300161 21 18272926151179130222
3268164 11 15697999613200503657
3545911 37 18343024423928033842
441001 317 18187080633351067021
5104073 3 17676487185855497002
542803 24 17060623296004624450
90127 26 18187368709929660998
9981440 41 17822572695122193323

> <PUBCHEM_SHAPE_MULTIPOLES>
385.22
15.63
1.67
1.3
13.6
0.35
0.58
4.5
0.17
-0.27
-0.41
-2.64
0.06
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.075

> <PUBCHEM_SHAPE_VOLUME>
216.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096120 (Coutaric acid)

Structure for BMDB0096120 (Coutaric acid)