Bovine Metabolome Database: Showing structure for BMDB0012234 (Histidinal)

152657
  -OEChem-12282219183D

19 19  0     1  0  0  0  0  0999 V2000
   -3.1287   -1.3425    0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -0.0141    1.1233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    1.3033   -0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -0.3209   -0.8811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    0.8426    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    0.4396   -0.3648 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9119    0.3411    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.1575   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002   -0.9942   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -0.4124    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801    1.9371    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    0.4804    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    0.5221   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    0.0048    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.3363   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    2.2711   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197    1.2802    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -1.7559   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325   -0.7552    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152657

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.04
14 0.27
15 0.15
16 0.36
17 0.36
18 0.06
19 0.15
2 0.03
3 -0.99
4 -0.57
5 0.18
6 0.33
7 -0.33
8 0.08
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
3 2 4 10 cation
5 2 4 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0002545100000001

> <PUBCHEM_MMFF94_ENERGY>
6.9215

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18060412542865643307
12897270 3 16081367500735822923
12932741 1 17989200434620271520
12932764 1 17821727208660230420
20201158 50 17632293436900239799
20279233 1 17775559827779799294
20715346 28 17775279478042380505
29004967 10 17131833166229267144
3248919 1 17917710179992399936
369184 2 15051730885098398121

> <PUBCHEM_SHAPE_MULTIPOLES>
184.98
4.92
1.12
0.95
0.58
0.06
-0.03
1.13
-0.07
1.04
0.04
-0.52
-0.02
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
375.51

> <PUBCHEM_SHAPE_VOLUME>
109.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0012234 (Histidinal)

Structure for BMDB0012234 (Histidinal)