Cannabis Compound Database: Showing structure for CDB000284 (2-C-Methyl-aldotetronolactone)

11126294
  -OEChem-12282219493D

17 17  0     1  0  0  0  0  0999 V2000
    0.0829   -1.6522    0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    1.6783   -0.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.4706   -1.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786   -0.8757   -0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    0.6729    0.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2269    0.3828    0.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2651   -1.0614    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -0.6730   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    1.0577    1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    1.0481    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -1.5999    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -1.1687    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    0.2898    2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    1.9995    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    1.2197    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312    1.8072   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    1.3843   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11126294

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
16 0.4
17 0.4
2 -0.68
3 -0.68
4 -0.57
5 0.34
6 0.28
7 0.28
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00A9C61600000001

> <PUBCHEM_MMFF94_ENERGY>
15.128

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10954551424088072872
13024252 1 13914861344071884972
137420 1 14644917071747394954
18185500 45 18337660992547491055
21040471 1 17830150747671349295
29004967 10 17968651739286800539
5943 1 9261089168396002610
68250623 7 17476135267874533282

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
1.8
1.58
1.16
0.29
0.26
-0.16
0.03
0.11
-0.33
0.1
-0.12
-0.33
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
331.357

> <PUBCHEM_SHAPE_VOLUME>
96

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000284 (2-C-Methyl-aldotetronolactone)

Structure for CDB000284 (2-C-Methyl-aldotetronolactone)