Bovine Metabolome Database: Showing structure for BMDB0096071 (Tryptophanamide)

89366
  -OEChem-09042100483D

28 29  0     1  0  0  0  0  0999 V2000
    3.5306    1.0679    0.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    1.9757    0.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -1.8078    0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    0.4883   -1.9455 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227    0.1986    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -0.6455    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -0.2547    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -0.9720   -0.0419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9263    0.8801    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    1.5740    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -1.5252    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    0.8073   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    0.2903   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -1.6133   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -0.4636   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -1.5829    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -0.1393    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -1.5093   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    2.3045    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    2.9373    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -2.4316    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331    1.7017   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -2.6810    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160   -1.3525    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781   -2.5907   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111   -0.5552   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -0.1544   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    1.3003   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89366

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.3
11 -0.15
12 -0.15
13 0.57
14 -0.15
15 -0.15
19 0.15
2 0.03
20 0.27
21 0.15
22 0.15
23 0.36
24 0.36
25 0.15
26 0.15
27 0.37
28 0.37
3 -0.99
4 -0.8
5 -0.18
6 0.18
8 0.33
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
1 4 donor
5 2 5 7 9 10 rings
6 7 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00015D1600000005

> <PUBCHEM_MMFF94_ENERGY>
23.1836

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.688

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18271536371953701637
12202030 40 16629974213498781054
13296908 3 18131631209589678283
13571099 52 13767922455116033960
14115302 16 18335416833549151695
14250199 8 17822021886640443020
16945 1 18262809586760655345
18186145 218 17167860837766540963
18619055 16 18409443670044809915
20279233 1 16128364948359614566
20281475 54 18272930531486752507
20523700 14 18409444812643273807
20645476 183 17894905179736169779
20871999 31 18410003365077561967
22213442 358 18199464548820815161
23402539 116 18410846694696003188
23557571 272 17846495877535497120
23559900 14 18271233920968679530
23598291 2 18043534898025480938
2748010 2 17255113974821762691
3082319 5 18334859406976394614
474 4 17022908998846524956
5262128 65 17985020130514865228
7364860 26 17771336767180164825
8030462 33 18262532428611003950
81228 2 16915672366895229776
84936 31 16414344757585727808

> <PUBCHEM_SHAPE_MULTIPOLES>
287.88
6.3
1.81
1.07
0.77
0.01
0.3
1.25
1.78
-0.22
-0.22
0.66
-0.1
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.45

> <PUBCHEM_SHAPE_VOLUME>
159.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096071 (Tryptophanamide)

Structure for BMDB0096071 (Tryptophanamide)