Bovine Metabolome Database: Showing structure for BMDB0063754 (Alanylhistidine)

9837455
  -OEChem-12242200263D

30 30  0     1  0  0  0  0  0999 V2000
    1.8658   -2.4664   -0.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    0.4082    1.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -3.4514    0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -0.0652   -0.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    1.2489   -0.4279 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    2.7467    0.4804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544    1.1811    0.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -1.0839    0.1031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3550   -1.1494   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176   -0.0462   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    1.6358   -0.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7592    0.6042    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -2.4458    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820   -0.0926    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290    1.0111   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    1.9649   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -0.8509    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -2.1083   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -1.1010   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335    0.1073   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408    2.0206   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884    1.6288   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959   -0.9559    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    0.1832   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577    0.6043   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    1.7444   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    3.4516   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    2.4248    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621    3.0455    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648   -3.3622   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9837455

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
41
45
56
66
62
32
48
46
5
35
53
17
6
16
25
64
57
30
51
13
59
49
38
15
29
26
28
10
60
61
27
47
11
34
50
63
22
19
42
44
33
7
39
18
3
20
4
58
8
55
24
37
65
14
52
31
12
36
43
40
9
54
2
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 -0.33
11 0.33
12 0.57
13 0.66
14 0.08
16 0.04
2 -0.57
20 0.37
22 0.27
23 0.15
27 0.36
28 0.36
29 0.15
3 -0.57
30 0.5
4 -0.73
5 0.03
6 -0.99
7 -0.57
8 0.36
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 cation
1 6 donor
3 1 3 13 anion
3 5 7 16 cation
5 5 7 10 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00961B8F00000001

> <PUBCHEM_MMFF94_ENERGY>
17.6114

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.807

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18340208466673840961
10498660 4 18339354262409443085
10922049 32 18337400425566451478
12173636 292 18194400219574747892
13380535 21 18341617005725659503
13464514 151 18270133330976882766
13618510 140 18410008827822573941
13764800 53 18117561944705212579
14123255 52 18410572928605827333
14648413 74 18192993704080246923
15490181 8 18338220678521284002
15775835 57 18343304768869468277
1741750 31 18194958771856301720
17841504 4 17975976462745346387
18186145 218 18059585727560238576
201361 129 18339928112683497025
20510252 161 18053667159451852283
20645477 56 18123472936786895640
20671657 1 18341611460606115887
21524375 3 18340764931052513607
2255824 54 18266457603381181359
23419403 2 17175233016445230994
23526113 38 17559126577933466672
23557571 272 17546171161262267364
25 1 18413113857349230582
2637199 183 18261403268850584900
305870 269 18408319973456086279
449060 62 18341615872154967149
57210444 14 18267604531764143934
633830 44 18273215317667211189
6442390 28 18267317597636326787
7364860 26 18267586810222593671
81228 2 17689425414031284018
81539 233 18260827073012132055

> <PUBCHEM_SHAPE_MULTIPOLES>
291.74
6.32
3.21
0.9
1.75
2.1
0.13
-5.06
-0.39
-1.25
0.33
-0.48
-0.06
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.681

> <PUBCHEM_SHAPE_VOLUME>
171

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063754 (Alanylhistidine)

Structure for BMDB0063754 (Alanylhistidine)