Livestock Metabolome Database: Showing structure for LMDB00643 (Vitamin C)

54670067
  -OEChem-02282312423D

20 20  0     1  0  0  0  0  0999 V2000
    0.0932   -1.1066    0.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    0.0892   -1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392    2.3901    0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929   -0.2040   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    0.5695   -0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915   -2.1560   -0.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    0.2618    0.7853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6059    0.4585   -0.0330 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8212    1.0265    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -0.4082    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    0.2273   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536   -1.1481    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154    0.4609    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    1.5092   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.4735    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -0.1462    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -0.8522   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    2.6957    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -0.7644    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024   -0.2572   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54670067

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.28
11 0.09
12 0.71
17 0.4
18 0.45
19 0.4
2 -0.68
20 0.45
3 -0.53
4 -0.68
5 -0.53
6 -0.57
7 0.42
8 0.28
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
034232F300000001

> <PUBCHEM_MMFF94_ENERGY>
16.7505

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.607

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18334866042584660156
12423570 1 16593986278693052658
12897270 3 18335984259085166881
12932764 1 17703782622482239737
16945 1 18411985796810132881
20201158 50 18334579048712332067
20645477 70 18338230475906097847
23235685 24 18335699498310911688
23402655 69 18410567367424688213
23552423 10 18118410540101524762
2748010 2 18266736874838799764
29004967 10 18411417289142604872
5084963 1 17458339766689163273
528886 8 18340204188891487632
68250623 7 18054244132304839336

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.26
1.67
0.86
3.09
0.11
0.12
-0.61
0.74
-1.24
-0.14
0.21
0.02
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.346

> <PUBCHEM_SHAPE_VOLUME>
120.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00643 (Vitamin C)

Structure for LMDB00643 (Vitamin C)