ContaminantDB: Showing structure for CHEM006688: 2-METHYL-4-PENTENOIC ACID

549519
  -OEChem-09042103273D

18 17  0     1  0  0  0  0  0999 V2000
    1.2648   -1.4589   -1.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501   -1.0263    1.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647    0.7449   -0.3903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8556    1.1028    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    1.7410    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695   -0.6535    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    0.1513   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -0.6014    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005    0.7879   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108    2.1134   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    1.1238    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    2.7562   -0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    1.4855   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    1.7467    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    0.0873   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -1.2654   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -0.5714    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -2.3558   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
549519

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
15 0.15
16 0.15
17 0.15
18 0.5
2 -0.57
3 0.06
4 0.14
6 0.66
7 -0.29
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 5 hydrophobe
1 8 hydrophobe
3 1 2 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0008628F00000001

> <PUBCHEM_MMFF94_ENERGY>
7.167

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 17680986288741928251
20653091 64 18335423434935030385
20711978 78 18343860013640926917
21040471 1 17978510067836832412
23211744 25 18042994023997914454
23552333 60 18412830191971061969
23552423 10 18186525393059068917
23552449 11 18335409154332086961
24536 1 18200866267264224565
29004967 10 18271806765803882098

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.91
1.63
0.9
2.13
0.01
-0.05
0
-0.17
-0.92
0.03
-0.17
-0.28
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
282.448

> <PUBCHEM_SHAPE_VOLUME>
96.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006688: 2-METHYL-4-PENTENOIC ACID

Structure for CHEM006688: 2-METHYL-4-PENTENOIC ACID