Bovine Metabolome Database: Showing structure for BMDB0109694 (2-Amino-3-methyl-1-butanol)

79019
  -OEChem-12282222383D

20 19  0     1  0  0  0  0  0999 V2000
    2.1714   -0.9272   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423    1.8222    0.3549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -0.5415   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    0.5840   -0.3010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6516    0.1808    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -0.9589    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -0.1594   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   -1.4256   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    0.8039   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    1.0026    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041   -0.0885    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.1351    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -1.7743    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -1.3260    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    0.6454   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    0.1624   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -1.0209   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    1.6669    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428    2.1256   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -0.6622   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  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
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79019

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
18 0.36
19 0.36
2 -0.99
20 0.4
4 0.27
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
3 3 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000134AB00000001

> <PUBCHEM_MMFF94_ENERGY>
4.2701

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14090891982778386084
139733 1 8862948272858218380
20711978 78 17978809122209507731
21040471 1 16951383516907278207
24536 1 18261677081204621824
29004967 10 18340768255483638786
5943 1 13792422207182497465

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
2.5
1.32
1.02
0.37
0.38
0.12
-0.59
-0.63
0.06
0.32
-0.33
-0.16
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
234.28

> <PUBCHEM_SHAPE_VOLUME>
87.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109694 (2-Amino-3-methyl-1-butanol)

Structure for BMDB0109694 (2-Amino-3-methyl-1-butanol)