Bovine Metabolome Database: Showing structure for BMDB0000849 (Rhamnose)

25310
  -OEChem-09232116083D

23 23  0     1  0  0  0  0  0999 V2000
    0.4385    1.4854    0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -2.2759   -0.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -1.8418   -0.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392   -0.1022    1.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    1.8391   -1.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -0.9989   -0.4681 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7804   -0.9057    0.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5277    0.1068    0.0951 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3291    0.5170   -0.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8746    1.4770   -0.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6789    0.6991    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -0.9281   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -1.1984    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    0.0689   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723    0.7387   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    2.2264    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    0.4882    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    0.0515    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    1.7378    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785   -2.9494   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -1.8973   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    0.0800    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    2.8104   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25310

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.56
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
000062DE00000001

> <PUBCHEM_MMFF94_ENERGY>
24.8683

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.801

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14241069337004178205
13024252 1 16443885254821204240
16945 1 18270410493489962369
18185500 45 16610536333756709396
21040471 1 18340202999196206344
241688 4 18049150361221273608
2748010 2 18194402190980528236
5084963 1 17772739477412469735

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
2.53
2.12
1
1.41
0.48
-0.05
-0.01
-0.55
-0.35
0.55
-0.32
-0.27
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.078

> <PUBCHEM_SHAPE_VOLUME>
114.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0000849 (Rhamnose)

Structure for BMDB0000849 (Rhamnose)