ContaminantDB: Showing structure for CHEM006682: 3-METHYLPENTANOIC ACID

7755
  -OEChem-09042105393D

20 19  0     1  0  0  0  0  0999 V2000
    2.6179    0.0443   -0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -0.9378    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314    0.4683    0.3308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2323   -0.7621   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    0.9691   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    1.6098    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -1.3187   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -0.0730    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    0.1746    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -0.5077   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031   -1.5675   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    1.8411    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    1.2774   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183    1.3392    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    1.8795   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    2.5029    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780   -2.2557   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820   -1.5266    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -0.6282   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -0.6363   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  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  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7755

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
19
11
8
13
14
4
6
9
20
15
12
17
7
2
5
16
10
18
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
20 0.5
5 0.06
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe
3 1 2 8 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>
00001E4B00000003

> <PUBCHEM_MMFF94_ENERGY>
5.8741

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17968375765973356894
12932741 1 17489580139230028344
18185500 45 18334006173036566698
21040471 1 18054788377765467673
23552333 60 18268992170824390569
23552423 10 18262236749993043581
24536 1 17275099509716701376
29004967 10 18120085345592596251

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.57
1.49
0.81
0.48
0.3
0.03
-0.96
-0.35
-1.04
0.07
0.28
-0.1
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
277.353

> <PUBCHEM_SHAPE_VOLUME>
98.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006682: 3-METHYLPENTANOIC ACID

Structure for CHEM006682: 3-METHYLPENTANOIC ACID