Bovine Metabolome Database: Showing structure for BMDB0003892 ((S)-N-Methylsalsolinol)

124148
  -OEChem-09032120453D

29 30  0     1  0  0  0  0  0999 V2000
    3.2236   -1.6608    0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061    1.0315   -0.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    0.0910   -0.1128 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6477   -0.9310    0.1314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2145   -0.3974    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424    1.4042    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.9350   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    0.9709   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -2.0616   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -1.2636    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -0.3224    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    1.4369   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.7906    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    0.5578   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -1.3383    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764    1.3457    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    2.1215    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321    2.9029    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    2.0966   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -2.5098   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -1.6938   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -2.8816   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -2.3192    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528   -1.2536   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645    0.4288    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -0.4579    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    2.4947   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -1.1646    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    1.9889   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 28  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124148

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.27
12 -0.15
13 0.08
14 0.08
2 -0.53
23 0.15
27 0.15
28 0.45
29 0.45
3 -0.81
4 0.41
5 -0.14
6 0.27
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 3 cation
6 3 4 5 6 7 8 rings
6 5 8 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0001E4F400000002

> <PUBCHEM_MMFF94_ENERGY>
34.4076

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.397

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410012169079945482
11132069 177 18341043112037234528
11471102 20 18335415768697728389
12032990 46 18335989670506751979
12251169 10 18341892999965118528
12491281 212 18341062830026401353
12932764 1 17917424354271613328
13221675 6 18410015459130473703
14144814 61 18411139116979978945
14325111 11 18409731720600782384
14576447 43 18126553759735811351
14993402 34 18343299297339407847
15196674 1 18409449159350546361
15442244 35 18338516318410406610
15536298 74 18413389822157187322
15669948 3 18272647986693868142
15775835 57 18341900717973954593
16945 1 18340760524458259253
17804303 29 18270120085355848226
17844478 74 17821732732394147117
193761 8 15889119666556889520
20510252 161 18131357366975984217
20645477 70 18336823109290550391
20871998 184 18343586231061354599
21267235 1 18409739438730918338
21501502 16 18410573955371653128
21501925 9 18335128761850671938
22445834 79 18409731763576478409
2334 1 18408884023195396380
23402539 116 18131344229034580741
23402655 69 18411692180578172077
23463225 33 18408887321429553900
23552423 10 18191587664514830349
23559900 14 18200592481149418342
2748010 2 17763462820568032351
3312278 4 18337112392116547155
34934 24 18338228366475339881
5104073 3 18409450250040242377
528886 8 18337668723488416170
53812653 166 18270959163025518168
53812654 25 18343012294317871779
63268167 104 18408603668973158497
69090 78 18343015588811014943
7364860 26 18342176678861536040

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
5.51
2.07
0.71
0.21
0.09
0.04
0.42
-0.56
-0.1
0.24
-0.18
0.11
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.09

> <PUBCHEM_SHAPE_VOLUME>
153.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0003892 ((S)-N-Methylsalsolinol)

Structure for BMDB0003892 ((S)-N-Methylsalsolinol)