Human Metabolome Database: Showing structure for HMDB0000975 (Trehalose)

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7427
  -OEChem-10221912413D

45 46  0     1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -0.0523   -1.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357    0.0523   -1.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568   -2.4452    1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    2.4452    1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -1.8878    1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    1.8878    1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    0.7947    0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -0.7946    0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    2.3158   -2.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -2.3158   -2.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461   -0.8196   -0.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8461    0.8196   -0.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7369   -1.7413    0.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7369    1.7413    0.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8395   -0.9637    1.2050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8396    0.9637    1.2050 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5809   -0.0542    0.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5808    0.0542    0.2231 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5989    0.7846   -0.6060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5989   -0.7846   -0.6059 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3065    1.5817   -1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   -1.5817   -1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -1.4760   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    1.4761   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028   -2.4901   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    2.4902   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   -0.3915    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    0.3914    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070   -0.6632   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070    0.6633   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.4994    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -1.4995    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216    0.9226   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    2.2842   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -0.9128   -2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -2.2791   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -1.7866    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957    1.7866    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946   -1.3841    2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3945    1.3841    2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    0.2392    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422   -0.2391    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976    1.6795   -2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -2.8124   -3.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 38  1  0  0  0  0
  5 15  1  0  0  0  0
  5 39  1  0  0  0  0
  6 16  1  0  0  0  0
  6 40  1  0  0  0  0
  7 17  1  0  0  0  0
  7 41  1  0  0  0  0
  8 18  1  0  0  0  0
  8 42  1  0  0  0  0
  9 19  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7427

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
6
38
47
33
26
2
46
10
32
16
15
13
25
18
9
40
27
43
31
24
48
19
41
8
49
45
37
20
35
30
7
36
44
28
29
21
11
4
42
50
22
34
5
14
17
12
23
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.68
12 0.56
13 0.56
14 0.28
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 2 12 14 16 18 20 rings
6 3 13 15 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
00001D0300000001

> <PUBCHEM_MMFF94_ENERGY>
64.9164

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.704

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15936418831570249560
11578080 2 18050812711387380013
11640471 11 18411706452079302012
12173636 292 17702112365683625857
12236239 1 18410573989446418613
12553582 1 17916585478998663751
12788726 201 18272373135427523143
13009979 54 18266458711877824394
13134695 92 17240750754133783422
13224815 77 18410856551049855219
13538477 17 18272651199424233933
13965767 371 17909277883690924024
14251764 3 15719386256742861386
14787075 74 17909528886201327144
15375462 189 18411136982782230759
16752209 62 17917430896134533349
16945 1 17775284958990271557
17349148 13 18187353355442904522
1813 80 17972041340921465910
19050596 39 18338798905498739337
192875 21 18041267851041030268
200 152 18260817190324162279
20600515 1 15619122976880603215
20645477 70 17240195556174325038
21639500 275 17749107837469032476
21756936 100 18047219559275127076
22112679 90 18342737420658532965
23557571 272 16988844998952012864
23559900 14 17555753009934548101
23598288 3 18268986501710256677
23598291 2 18264498290607719220
31174 14 17096104522968479844
312423 11 18409455768988885742
34934 24 18343862204295852193
474 4 18114471123251981448
59755656 520 17898596386367651868
6049 1 15769784584104843900
633830 44 18189637053925845996
7097593 13 17978790108210167979
7615 1 18410287016916928405
77492 1 18410573989446418702

> <PUBCHEM_SHAPE_MULTIPOLES>
408.77
7.93
2.47
2.07
0
0
0.74
0
-1.33
0
-0.01
0
0
-3.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.456

> <PUBCHEM_SHAPE_VOLUME>
231.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for HMDB0000975 (Trehalose)

Structure for HMDB0000975 (Trehalose)