Bovine Metabolome Database: Showing structure for BMDB0002704 (Iduronic acid)

18845
  -OEChem-03122000053D

23 22  0     1  0  0  0  0  0999 V2000
   -1.1074   -1.7272   -0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -1.5502   -0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954   -0.3367    1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    1.3009   -0.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160    1.2278   -1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751    0.1021    0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.5205    0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -0.4735   -0.4287 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9617   -0.7333    0.0982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3496    0.3534    0.5206 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7726    0.5540    0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7464    0.5345   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    0.2278    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    0.0235   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -1.3094    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254    1.3414    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    1.1919    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -2.2339   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -1.8885   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -0.2966    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    0.2557    2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    0.7050   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    1.3418   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  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 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18845

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
19
8
20
17
11
9
16
25
7
27
15
12
21
5
3
26
13
2
22
24
23
10
6
4
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.34
11 0.34
12 0.66
13 0.45
18 0.4
19 0.4
2 -0.68
20 0.06
21 0.4
22 0.4
23 0.5
3 -0.68
4 -0.68
5 -0.65
6 -0.57
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
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 6 acceptor
1 7 acceptor
3 5 6 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
41

> <PUBCHEM_CONFORMER_ID>
0000499D00000001

> <PUBCHEM_MMFF94_ENERGY>
15.6724

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.995

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409448072918940856
12251169 10 16805325517438914440
124424 183 17821718421431299936
12897270 3 13758069701354911641
13380535 76 18202562886657367934
13581323 91 16587744243718347609
14325111 11 18202002092872006835
14897335 6 18131627885438186502
15775835 57 17846498114733273593
16945 1 18130793368876092248
18186145 218 17917435267978691317
20281407 28 11746934274254719896
20645464 45 17748548125836445657
20871999 31 14764332831065699325
21028194 46 18341894129652274162
21119208 17 14692572121618958200
23235685 24 18059850666675184024
23402539 116 17749100119824251407
305870 269 17968364637776610939
369184 2 17168141269319230809
5084963 1 17631453350082391811
57812782 119 17967812734790038209
8030462 33 16917071031632390290

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
5.9
1.28
1.1
1.3
0.45
-0.17
-1.82
-0.38
0.1
0.41
-0.38
-0.1
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.031

> <PUBCHEM_SHAPE_VOLUME>
134.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0002704 (Iduronic acid)

Structure for BMDB0002704 (Iduronic acid)