Livestock Metabolome Database: Showing structure for LMDB00673 (Cyclamic acid)

7533
  -OEChem-09042103383D

24 24  0     0  0  0  0  0  0999 V2000
    2.1745    0.0826    0.1350 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -1.5464    0.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    0.5010    1.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    0.5824   -1.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280    0.4426    0.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    0.3767   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -1.0470   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337    1.4019   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -1.4185    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    1.0176    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -0.3930    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088    0.6474   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -1.7819   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -1.1266   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    1.4913   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102    2.3917   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -1.5067    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -2.4044    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281    1.7326    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    1.0887    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832   -0.4212   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832   -0.6571    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    0.1476    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -2.0111    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7533

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
7
5
2
8
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.62
2 -0.68
23 0.42
24 0.5
3 -0.65
4 -0.65
5 -0.91
6 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001D6D00000001

> <PUBCHEM_MMFF94_ENERGY>
7.9453

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411420648033948377
12932764 1 17988925578230180214
13024252 1 15285350705021517421
14325111 11 18342459201430484817
15775835 57 18272091590897327290
16945 1 18410858797676485917
20645464 45 17704348883575780338
20653085 51 15410623540688638625
20871998 184 18200881789497845015
21028194 46 18200593571163743669
23235687 12 17748821908558423196
23552423 10 18113620053733265866
3248919 1 18259699003888303038
369184 2 17704065196791139023
5084963 1 18336268925043230377

> <PUBCHEM_SHAPE_MULTIPOLES>
207.64
4.79
1.45
1.03
1.63
0.25
0.03
-0.04
-1.1
-0.49
0.06
0.36
-0.12
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.093

> <PUBCHEM_SHAPE_VOLUME>
129.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00673 (Cyclamic acid)

Structure for LMDB00673 (Cyclamic acid)