Bovine Metabolome Database: Showing structure for BMDB0005973 (Dimethyltryptamine)

6089
  -OEChem-09032121113D

30 31  0     0  0  0  0  0  0999 V2000
   -3.7053    0.0706   -0.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -2.0043   -0.1341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -0.5173    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -0.8503    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -0.2847   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205    0.0694    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -0.6804   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -2.1169    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    1.4720    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -0.0953   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342    0.3292   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.2393    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    2.0711    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799    1.2975   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531   -1.3231    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878    0.3679    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -1.2039   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    0.4957   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -3.0885    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -2.7801   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    2.0903    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552   -0.6967   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -0.5515   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    1.1803   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    0.5326   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170    1.6070    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053    2.0685    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332    0.9901    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640    3.1526    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302    1.7837   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6089

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
10
9
8
4
6
2
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.81
10 -0.15
11 0.27
12 0.27
13 -0.15
14 -0.15
19 0.15
2 0.03
20 0.27
21 0.15
22 0.15
29 0.15
3 0.18
30 0.15
4 -0.18
5 0.27
7 -0.15
8 -0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 cation
1 2 donor
5 2 4 6 7 8 rings
6 6 7 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000017C900000001

> <PUBCHEM_MMFF94_ENERGY>
24.9637

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334013912826077385
10980938 120 18410855434363632777
11031198 65 18335990817236600847
11471102 20 18409728448014739180
11543360 7 16271928267492560360
11796584 16 14620248390011661988
12654215 9 18407761439161587804
12730499 353 18260832588267358155
13380535 76 18408886269299995938
13705890 14 15267349534752928828
13922767 16 18409727378815821856
14251717 144 18412259519407829935
14415576 193 18409452491923401829
14897335 6 18411696625199429546
14911166 2 18339935874227354470
15279308 100 18265342892111642452
15442244 35 18053388690878512769
15775835 57 18412828014221994341
16945 1 18340784705683259594
18186145 218 18411143536554034997
20606313 2 18409728452330766436
20645476 183 17846493747173780759
20645477 70 18339358565950797415
21499 59 18410009978841920407
21524375 3 18335416923711855474
21639500 275 18410846672846717821
22289505 5 18263631880183552653
231179 274 17821720637391799141
23402539 116 18272928354138650596
23402655 69 18342173354293235005
23557571 272 17313110752666389021
23559900 14 18127706014379731012
23598291 2 17987518096405123623
25 1 18408890637265716674
2748010 2 18052272970513620890
3060560 45 18341891883437522590
3082319 5 17988920063982743493
4028521 119 18260258643097432501
4072396 5 18335686231789788042
474 4 18335139829892034429
57096353 35 18131063849153263157
84936 182 18059572533315412264

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
7.33
2
0.87
6.99
0.2
-0.06
-2.99
-1.77
-1.37
0.15
0.7
-0.09
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.622

> <PUBCHEM_SHAPE_VOLUME>
159.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0005973 (Dimethyltryptamine)

Structure for BMDB0005973 (Dimethyltryptamine)