Milk Composition Database: Showing structure for BMDB0062532 (Ethyl furoate)

11980
  -OEChem-10201915583D

18 18  0     0  0  0  0  0  0999 V2000
    1.5109   -0.3135   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512    0.9266    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    1.8696   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    0.1314    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909    0.0768   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    0.6419   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -1.2303   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -1.0758    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    0.1535    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    0.7378   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    0.7373    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355   -0.7715    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974   -1.7010    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983   -1.7004   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -2.1150   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227   -2.0126   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071    0.6888    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11980

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
14
9
8
6
3
11
10
12
5
7
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 -0.01
16 0.15
17 0.15
18 0.15
2 -0.28
3 -0.57
4 0.28
5 0.05
6 0.81
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 2 5 7 9 10 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>
00002ECC00000001

> <PUBCHEM_MMFF94_ENERGY>
6.5839

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16343984693388807819
12032990 46 18410862053119570290
12932764 1 17560798900400944408
13690532 89 18411696595562017383
14128692 85 18336831986760818484
14325111 11 18410856576999006822
20201158 50 18413389813172036222
23402539 116 17703782588576448365
23463225 33 18337673023130825262
23552423 10 18116995696317115023
369184 2 14764352634695255311
7364860 26 18197498647853422720

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
5.53
1.42
0.59
3.4
0.2
0
-1.87
0
0.03
0
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
383.25

> <PUBCHEM_SHAPE_VOLUME>
110.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0062532 (Ethyl furoate)

Structure for BMDB0062532 (Ethyl furoate)