Bovine Metabolome Database: Showing structure for BMDB0064140 (Valylisoleucine)

7010531
  -OEChem-12282218523D

38 37  0     1  0  0  0  0  0999 V2000
   -0.8125    0.1224   -1.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -2.3455    0.9442 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7726   -2.2264   -1.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    0.2426    0.2058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    1.1076   -1.2389 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4489    0.4202    0.8191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2605    0.8605   -0.1541 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3852   -0.2080   -0.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8244   -0.1175    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    1.9585    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    0.3710   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8772    0.0406    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268   -1.5214    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    0.3659    1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113   -1.7441   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298    2.6735   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944    0.0334    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814    1.8409    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    0.1348   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940   -0.2122    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    2.3271    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    2.2431    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622    0.4360    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    0.2638   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    0.5719    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531   -1.0305    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    0.2488   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    1.7774   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283    1.5078   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678   -2.2087    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -1.5322   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -1.9340   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    1.3795    1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022   -0.2878    2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603    0.3688    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    3.7559   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    2.4728   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554    2.4001   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
7010531

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
8
61
13
56
32
23
57
53
60
38
37
27
55
72
45
47
68
69
42
33
40
71
59
41
58
29
43
14
36
63
5
44
67
18
62
9
49
24
54
64
50
51
2
31
15
52
70
17
22
30
3
6
21
12
65
20
26
10
11
46
39
4
16
25
66
28
19
35
7
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
11 0.57
15 0.91
2 -0.9
23 0.37
27 0.45
28 0.45
29 0.45
3 -0.9
4 -0.73
5 -0.85
7 0.56
8 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 12 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 15 anion
3 9 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
006AF8E300000001

> <PUBCHEM_MMFF94_ENERGY>
25.2278

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.801

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18411703192320294234
10922049 32 18267872851245269060
12500047 106 18041831814638134965
12633257 1 18334290976618220179
12932764 1 18262243226967262667
13693222 15 17968371355247704793
15219456 202 18261388906057836987
15375358 24 17822561794431957031
15775835 57 15769774615834026395
16945 1 18343302543838980172
17834072 14 15503484019325463437
18175812 5 17968085447717084036
18186145 218 18272090547616153488
19049666 15 17971747775168373917
201361 129 18131081445133082561
20279233 1 18114458968626337591
20539784 86 18341059544339334121
20645477 70 18198048193282186647
20715346 28 18187086109771771685
21041028 32 17986117301390330056
21524375 3 18196648725528104144
21730867 7 18411421700111096906
23557571 272 16660636324343094389
251288 83 17677617634217277113
458136 41 18265634219474213890
6049 1 18189060811001332765
633830 44 17845385482023041532
7364860 26 18272660012807849678
81228 2 17023458626154493589
9882013 296 18043531822660033529

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
6.69
2.35
1.37
3.14
0.39
-0.27
-1.59
2.05
-1.97
-0.17
0.72
-0.07
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
575.507

> <PUBCHEM_SHAPE_VOLUME>
185.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064140 (Valylisoleucine)

Structure for BMDB0064140 (Valylisoleucine)