ContaminantDB: Showing structure for CHEM006690: 2-METHYL-3-PENTENOIC ACID

6435866
  -OEChem-10091916093D

18 17  0     1  0  0  0  0  0999 V2000
   -2.6021   -0.1564   -0.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -1.5905    0.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    0.6016   -0.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8410    1.8811    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    0.1654    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -0.5128   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.0228   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813   -0.4112    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136    0.7744   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    2.6754    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    2.2510    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210    1.7170    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -0.0362    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    0.2254   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -1.3319   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    0.3616   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -0.5988    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.8625   -0.4079 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 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 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>
6435866

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
13 0.15
14 0.15
18 0.5
2 -0.57
3 0.2
5 -0.29
6 0.66
7 -0.29
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0062341A00000001

> <PUBCHEM_MMFF94_ENERGY>
4.2336

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18408890663388844518
15310529 11 16008738096131886139
16714656 1 18408887325771987461
20653085 51 16515404045006114548
21040471 1 17980206283613455720
23552423 10 18041563666823468452
29004967 10 18130230470562394746
369184 2 15195565671781163814

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.97
1.42
0.72
2.98
0.36
-0.01
-0.87
-0.34
-0.83
0.3
-0.03
0
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
283.558

> <PUBCHEM_SHAPE_VOLUME>
96.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006690: 2-METHYL-3-PENTENOIC ACID

Structure for CHEM006690: 2-METHYL-3-PENTENOIC ACID