Bovine Metabolome Database: Showing structure for BMDB0000001 (1-Methylhistidine)

92105
  -OEChem-09232116493D

23 23  0     1  0  0  0  0  0999 V2000
   -1.2887   -1.4565   -1.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -1.2448    0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0271   -0.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -0.6098    1.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    1.4379   -0.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252    1.2154    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    0.7433   -0.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6171    0.5455    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    0.9789   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -0.9062    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -0.7391   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    0.0084   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    1.0087    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    2.3028    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    0.9552   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    1.8372   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606   -1.7744    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    1.2377    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465    1.0979   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402   -0.5546   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259    1.0355   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -0.4706   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -2.4193   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92105

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
7
4
23
10
18
5
6
11
24
13
15
22
8
17
9
3
20
16
12
2
21
19
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.04
11 0.66
12 0.26
16 0.15
17 0.15
18 0.36
19 0.36
2 -0.57
23 0.5
3 0.05
4 -0.57
5 -0.99
6 0.18
7 0.33
8 0.05
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 5 cation
1 5 donor
3 1 2 11 anion
3 3 4 10 cation
5 3 4 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000167C900000001

> <PUBCHEM_MMFF94_ENERGY>
9.7918

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17313959514912324068
12897270 3 17967808392214098613
12932764 1 18342452664405754056
14128692 85 18340769350795407108
15310529 11 17676765366661031497
15775835 57 18114185194151533428
16945 1 18337099185123715114
19422 9 18260268529489577394
20201158 50 16845576379089642862
20279233 1 17346306086292141518
20281407 28 16558750096635385452
20645476 183 18334296439901230583
23235685 24 18129374913119502389
23402539 116 18186802470527280444
23552423 10 18261669380391674029
23559900 14 17988640767066115826
2748010 2 18198888374615974081
369184 2 11887672896713347165
528716 315 18408329895030883196
528886 8 17894346661830041864
8030462 33 18261939821623664607

> <PUBCHEM_SHAPE_MULTIPOLES>
220.27
5.27
1.43
0.95
1.82
0.05
0.01
0.2
1.08
-0.92
0.03
0.17
0.17
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.114

> <PUBCHEM_SHAPE_VOLUME>
130

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0000001 (1-Methylhistidine)

Structure for BMDB0000001 (1-Methylhistidine)