ContaminantDB: Showing structure for CHEM041457: 2-(2',3'-epoxy-3'-methylbutyl)-3-methyl furan

6428926
  -OEChem-10012103343D

26 27  0     1  0  0  0  0  0999 V2000
    2.5760    1.0256   -0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -1.3079   -0.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -0.1469    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    0.8633    0.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1855    0.6408   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361   -1.4264   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048   -0.1405    1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    0.0496   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578    0.5851    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640   -0.5140    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    2.0141    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -1.6428    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    1.5354    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    0.0373   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    1.6223   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -1.8557   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -2.1557   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057   -1.3145   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -0.8876    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -0.3736    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574    0.8316    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327   -0.4912    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    2.5114   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    2.1514    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846    2.5169    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -2.7017    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428926

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.3
10 -0.15
11 0.18
12 -0.01
13 0.1
2 -0.28
22 0.15
26 0.15
3 -0.04
4 -0.05
5 0.28
6 0.09
7 0.09
8 -0.04
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 6 7 hydrophobe
5 2 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
006218FE00000001

> <PUBCHEM_MMFF94_ENERGY>
13.8951

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18408881841246495552
12382932 28 18340759365086004544
12500047 106 18271239413730613008
12932764 1 17346599690008589428
14144814 61 18409733966884307537
15076042 46 18410863161284169825
16945 1 18270961348799530455
17834069 15 18268718207682111885
17990270 104 18408890646130048918
18522851 12 17095817511747159634
19422 9 18041006128544722754
20361792 2 16732698354871287718
20559304 39 18338524139345606868
20645464 45 17489867150324488454
20711985 344 14708583145702492724
20715346 28 17917993858450610436
20871998 184 18201165467771621111
21524375 3 17769942277457098521
22445834 79 18113897143500712994
23402539 116 18271231765048077861
23552423 10 17898578836851731109
2748010 2 18269283352585458815
3248919 1 18410285908926155220
369184 2 17346596378757635071

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.35
1.7
1
1.17
0.01
-0.17
0.23
-1.42
-0.94
0.05
0.6
-0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
486.93

> <PUBCHEM_SHAPE_VOLUME>
138.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM041457: 2-(2',3'-epoxy-3'-methylbutyl)-3-methyl furan

Structure for CHEM041457: 2-(2',3'-epoxy-3'-methylbutyl)-3-methyl furan