Bovine Metabolome Database: Showing structure for BMDB0096122 (4-Hydroxystachydrine)

375481
  -OEChem-09042101553D

24 24  0     1  0  0  0  0  0999 V2000
   -2.7311    1.1603    0.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    1.0348   -1.1116 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8287    0.3685    0.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -1.0791   -0.0379 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5149   -0.0233    0.7237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1269   -0.2601   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530    1.1443    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    1.0749   -0.3445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2184   -1.8434    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -2.0905   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    0.5135    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -0.4465    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -0.8197   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243   -0.1298   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    1.0483    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498    2.1176    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    1.9022   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -1.1387    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -2.5517    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -2.3764    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -2.8218   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -1.5823   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -2.5784   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    2.0172    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
375481

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.5
11 0.91
2 -0.9
24 0.4
3 -0.9
4 -1.01
5 0.4
6 0.5
8 0.28
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
3 2 3 11 anion
5 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0005BAB900000002

> <PUBCHEM_MMFF94_ENERGY>
35.2516

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11011225003812727563
13024252 1 13840530874604656056
137420 1 11195977527280839993
14128692 85 17483955978318987295
16945 1 18040991856109922317
18185500 45 16826723886405617899
19837323 101 18342458191859956193
21028194 46 18410570660905059201
21040471 1 18410855442948455049
23235685 24 18410286978341525608
241688 4 16973649438960533146
29004967 10 14836117805726676908
369184 2 17632008753904686336
5084963 1 18042100181021093895
528862 383 18119238472394117947
68250623 7 17605567740907816235

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
2.74
1.92
1.09
0.64
1.02
0.05
-1.1
-0.15
-0.46
0.01
0
0.1
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.356

> <PUBCHEM_SHAPE_VOLUME>
123.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096122 (4-Hydroxystachydrine)

Structure for BMDB0096122 (4-Hydroxystachydrine)