Bovine Metabolome Database: Showing structure for BMDB0109757 (D-Glycero-D-gulo-heptose)

76599
  -OEChem-10181923303D

28 27  0     1  0  0  0  0  0999 V2000
    0.3112    1.7956   -1.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963    1.0908    1.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    1.3975   -0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -1.0724   -1.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083    0.0621    1.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619   -0.6904    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -1.9290   -0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    0.5990   -0.5669 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9894    0.1477    0.4143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4712    0.8996    0.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3720   -0.0610   -0.2326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1400   -0.3052    0.7683 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4204   -0.4898    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -1.4445   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -0.1379   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -0.8079    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    1.7246    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    0.8574   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -0.6656    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482   -1.4341    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    0.2714    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724    2.4691   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151    0.9876    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    0.7336   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -1.8903   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -1.8775   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545   -0.6962    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187   -1.3665   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76599

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
49
30
53
55
50
57
41
3
79
78
22
60
47
6
32
74
19
33
42
52
73
7
29
12
54
25
67
8
69
10
48
36
45
23
38
63
2
40
58
56
64
4
76
20
61
18
39
44
15
66
65
34
5
35
14
71
16
68
24
9
72
21
59
13
46
11
37
51
70
26
31
17
77
27
28
43
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 0.28
11 0.28
12 0.34
13 0.28
14 0.45
2 -0.68
22 0.4
23 0.4
24 0.4
25 0.4
26 0.06
27 0.4
28 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
7

> <PUBCHEM_CONFORMER_ID>
00012B3700000001

> <PUBCHEM_MMFF94_ENERGY>
27.8765

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.021

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18411134774841889146
12251169 10 17560808748882293195
12897270 3 13334734656460331067
12932764 1 18334857207958303608
13214271 11 17346875633352252944
13839132 238 9295297161248145889
14577589 140 18334012753153206939
15309172 13 13758076298593372884
16945 1 18271250408662332844
17841504 4 17560234859409766473
200 152 17022900134403180346
20279233 1 18272649000416705406
20281407 28 18410288086748854842
20361792 2 17895193337343902095
20653085 51 11746941983594441742
20671657 53 17967810604327965221
20711985 327 18335704974489127236
20711985 344 17532070753290408821
20871998 184 18188772734570041965
20871999 31 17821998796811798829
21061003 4 17846210038798076120
21501502 16 18199473331876162721
22485316 2 18408599241173047722
23402539 116 17095803227271196294
23557571 272 18334297526913058828
305870 269 11239456885704364749
3248919 1 17917991659422216408
449060 23 18335421274561127618
8030462 33 16805589383123590617

> <PUBCHEM_SHAPE_MULTIPOLES>
247.03
6.48
1.56
1.19
3.53
0.03
-0.11
2.99
-0.74
-1.03
0.49
-0.05
-0.19
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.321

> <PUBCHEM_SHAPE_VOLUME>
149.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109757 (D-Glycero-D-gulo-heptose)

Structure for BMDB0109757 (D-Glycero-D-gulo-heptose)