Cannabis Compound Database: Showing structure for CDB006093 (4-(hydroxymethyl)furoic acid)

18444664
  -OEChem-12282222303D

16 16  0     0  0  0  0  0  0999 V2000
   -0.3905   -1.3578   -0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365    0.6123   -0.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    1.5519    0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -0.6162   -0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -0.0794    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    0.7625    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -0.0629    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    0.3311    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607   -1.3592    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809    0.2176   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    1.8374    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    1.2324    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -0.4605    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -2.3290    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546    0.8781   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506    1.7102   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18444664

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
7
9
12
3
5
8
4
1
10
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 0.81
11 0.15
14 0.15
15 0.4
16 0.5
2 -0.68
3 -0.65
4 -0.57
5 -0.18
6 -0.15
7 0.05
8 0.46
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0119717800000002

> <PUBCHEM_MMFF94_ENERGY>
7.3041

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14056993932141194839
12897270 3 18342733014106385601
12932764 1 17560790035493512955
14325111 11 18410853244104411184
14390081 3 18342733009621605361
14993402 34 18186521042072426092
16945 1 18340761641128598851
21040471 1 18412256242432263586
21293036 1 18271810163413144148
23235685 24 18410006650041708376
23402655 69 18198605650542473389
23552423 10 18192712245861672083
29004967 10 18187649067945862627
3248919 1 17894909620225503394
5084963 1 18060136582716670097

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
4.66
1.27
0.67
0.43
0.13
0.01
-1.14
0.61
-0.31
0
0.28
-0.04
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
379.684

> <PUBCHEM_SHAPE_VOLUME>
105.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006093 (4-(hydroxymethyl)furoic acid)

Structure for CDB006093 (4-(hydroxymethyl)furoic acid)