Bovine Metabolome Database: Showing structure for BMDB0064150 (Valylvaline)

107475
  -OEChem-12282218493D

35 34  0     1  0  0  0  0  0999 V2000
    0.7321   -1.5933   -1.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047    2.2718    0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    1.6594   -0.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390   -0.0541    0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346   -1.6356   -0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -0.0412   -0.3383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3293   -1.1451    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -0.6781    0.3898 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7560    0.7630    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -0.8390   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -1.3221   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059   -0.9362    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395    0.9078    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    1.2853   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    1.3572   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -0.2571   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -2.0955    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -0.9615    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    1.4324    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    0.5065    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823   -2.2308    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -1.4211   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -0.4857   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -0.0082    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -1.7629    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398   -0.8952    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    0.3300    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    1.9562    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    0.5674    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    2.3349   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.7223   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    1.2334   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -1.4549   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -2.5801   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197    3.1605    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  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 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107475

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
31
27
33
25
11
32
8
12
9
28
3
19
14
20
13
4
7
26
5
23
18
6
16
2
29
22
17
15
24
21
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.57
15 0.66
2 -0.65
20 0.37
3 -0.57
33 0.36
34 0.36
35 0.5
4 -0.73
5 -0.99
6 0.36
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 15 anion
3 7 11 12 hydrophobe
3 9 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001A3D300000001

> <PUBCHEM_MMFF94_ENERGY>
21.673

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340200795783083444
11132069 177 18129384967405859699
12162725 195 18113615711721588324
122479 349 18263928739738346313
12507560 40 18411694379485285330
12916754 54 18131635569003031127
12932764 1 18202289116920233150
13296908 3 18408888416778297550
13693222 15 18410579508564095323
13764800 53 18411144601838124649
14289901 80 18260831535462307002
14787075 74 16955929099729340602
15219456 202 18341331110815995122
15279308 16 18411413990576098857
15375462 478 18261103136435557748
15375462 6 18411982481248620974
15775835 57 17917425466894918274
16945 1 18263932214023737550
17834072 14 17603863455336166591
18186145 218 18114455644036703695
19973954 147 18410015390527106532
21069387 34 13118276031351199770
21501502 16 18410016498406979855
21524375 3 17612595523413008589
22959321 28 18262807400854293148
23402539 116 18189038941254792823
23532345 11 17749115478083937659
23557571 272 18341902899907011869
23559900 14 18335975364202901514
2748010 2 18339931424013468846
3248919 1 17822010925757393638
5374978 207 18186802521370451715
6049 1 18269014006364497702
81228 2 18188792551939451361

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
6.94
2
1.2
2.03
0.62
0.29
0.3
0.86
-0.64
-0.25
0.03
-0.17
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.014

> <PUBCHEM_SHAPE_VOLUME>
173

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064150 (Valylvaline)

Structure for BMDB0064150 (Valylvaline)