Cannabis Compound Database: Showing structure for CDB000281 (2-C-Methylaldotetronic acid)

102150672
  -OEChem-12282219493D

20 19  0     1  0  0  0  0  0999 V2000
    0.3717    0.7056    1.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -1.5032    0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960   -0.3304   -0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -0.4732   -1.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -0.7361    0.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    0.5230    0.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8723   -0.2548   -0.2819 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5217    1.9062   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916    0.4515    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -0.2888   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -0.5026   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    2.5902   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396    1.8519   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880    2.3645   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    1.4171   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    0.6144    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -0.1698    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -1.3286    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019    0.1643   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -0.9948   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102150672

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
16
25
8
24
26
12
13
23
14
3
6
21
7
9
19
15
20
18
22
4
11
10
17
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.66
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.5
3 -0.68
4 -0.65
5 -0.57
6 0.34
7 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0616B21000000001

> <PUBCHEM_MMFF94_ENERGY>
17.2852

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.759

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 16878491424141330895
137420 1 16396819448487315080
14390081 3 12685091497213422519
16945 1 18410302388752547559
20653091 64 18339928237163598401
20711985 344 17981345403534909748
21040471 1 18333446551830512235
23552423 10 18045219590246476607
24536 1 18048863376028264829
29004967 10 18334298660393833376
5084963 1 18342172284999189969

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
3.36
1.36
1.06
1.93
0.44
-0.07
-0.84
0.49
-0.16
0.03
-0.48
0.03
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
337.985

> <PUBCHEM_SHAPE_VOLUME>
108.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000281 (2-C-Methylaldotetronic acid)

Structure for CDB000281 (2-C-Methylaldotetronic acid)