ContaminantDB: Showing structure for CHEM031125: 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al

85239007
  -OEChem-09042108333D

33 34  0     1  0  0  0  0  0999 V2000
   -2.9738    1.1830   -0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777   -1.1334    1.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -0.3042   -0.7152 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6537    1.2349   -0.6192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3335   -0.6161   -0.0880 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8942    1.8127    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -0.0462    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    1.4576    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693    1.5949   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -1.0613   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -0.7379   -2.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374   -2.0987   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221    0.7675   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -0.5856    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -1.4674    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531    1.7493   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813   -0.1079   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    1.4580    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983    2.9053    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931   -0.2553    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -0.5332    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    1.9519    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614    1.8365    2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.4490   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686    2.6530   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -2.0751    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.8187   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -0.4995   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -0.2387   -2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032   -2.6930    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -2.2045    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -2.5420   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -2.4593    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85239007

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.29
13 0.49
14 0.03
15 0.5
2 -0.57
26 0.15
3 0.14
33 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings
6 3 4 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0514A4DF00000001

> <PUBCHEM_MMFF94_ENERGY>
31.2364

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.381

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 11824278195797852942
11471102 22 18131623483049027472
11578080 2 16009846459930178164
12326174 3 17704082797688567462
12423570 1 18125719234266926536
12696612 119 18341614883674133753
12725867 57 18261684773432974951
14115302 16 17971205732883342517
14817 1 17970608723960654572
15219456 202 18413383246224744656
16945 1 18196925789204279436
17357990 137 15051735325978518618
19049666 15 18267011761277623808
20361792 2 15213286526281773098
20511035 2 18342729715550592004
20559304 39 17969514877489758667
20715346 28 18411130346646152483
21061003 4 17702675328194635318
22112679 90 15647888207071198276
23388829 49 17332794458318143063
23559900 14 18119245070144756230
2748010 2 18408878533995038301
31174 14 18272092746412387139
430814 3 16700338765740910720
576247 118 17199981889167234158
598444 67 18047461236477717286
7364860 26 18043824288320989188

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.37
2.06
1.48
2.09
0.11
0.42
-1.27
-1.74
-0.44
-0.18
-0.36
-0.04
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.234

> <PUBCHEM_SHAPE_VOLUME>
166.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM031125: 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al

Structure for CHEM031125: 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al