ContaminantDB: Showing structure for CHEM030650: trans-p-Menth-2-ene-1,4-diol

300085
  -OEChem-09042108033D

30 30  0     1  0  0  0  0  0999 V2000
    1.2123    1.8585    0.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -1.4829    0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    0.4534    0.1849 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0408    0.1270    1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    0.5697    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -0.2839    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988   -0.1236   -0.0973 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2765    0.1252   -1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287   -0.1577   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -1.7934    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    0.1416   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    0.5663   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111    0.6372    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.9405    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    0.3322    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    1.6604    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -0.0110    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621    0.1365   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -0.4078   -2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908   -2.1347   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -2.3053    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -2.1655    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.2427   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348   -0.2609   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    1.2283   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    1.6046   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    0.0358   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222    0.5629    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624    2.0701    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.4812    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 29  1  0  0  0  0
  2  7  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  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
M  END
> <PUBCHEM_COMPOUND_CID>
300085

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
18 0.15
19 0.15
2 -0.68
29 0.4
3 0.42
30 0.4
7 0.42
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
3 6 10 11 hydrophobe
6 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0004943500000001

> <PUBCHEM_MMFF94_ENERGY>
27.1316

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15913326900895080988
10857977 72 15554437492400525243
12423570 1 16013017507336006008
12932764 1 18408042935375693153
13571099 22 18201715103067721407
14993402 34 17918278640668378604
15310529 11 18409446972885047709
15775835 57 18040718064798257102
16945 1 18341895173208092305
19837323 101 15647335161043303541
20201158 50 17749108838259917186
207724 885 18339364059007909209
22802520 49 16371855023951354018
23402539 116 16298378080951143350
23552423 10 18129089190251097069
23559900 14 15430325724724068434
29004967 10 18409161100162447856
369184 2 18412543193502683123
4369600 1 16009024024973923612
5084963 1 14333404540935025842
528886 8 18335133185371567962
57812782 119 12463564058685207254

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.42
1.32
1.24
0.25
0.21
0.04
0.37
-0.76
-0.39
0.17
0.14
-0.08
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.421

> <PUBCHEM_SHAPE_VOLUME>
138.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM030650: trans-p-Menth-2-ene-1,4-diol

Structure for CHEM030650: trans-p-Menth-2-ene-1,4-diol