Livestock Metabolome Database: Showing structure for LMDB00706 (L-Xylonate)

6971043
  -OEChem-10191916403D

21 20  0     1  0  0  0  0  0999 V2000
    0.3718    1.7157    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    1.4472   -0.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286   -0.8400    1.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -1.1002   -0.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -0.0864   -1.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -0.1843    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    0.5599   -0.2211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5834    0.2840    0.1826 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8264   -0.6073    0.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2341   -0.9057   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -0.2829   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    0.7928   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    0.1204    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -1.5370   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -0.7399   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897   -1.8336   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    1.9905    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    2.1899    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    0.0080    1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -0.2658   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    0.1334   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6971043

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.28
11 0.66
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.5
3 -0.68
4 -0.68
5 -0.65
6 -0.57
7 0.28
8 0.28
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
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
3 5 6 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
006A5EA300000001

> <PUBCHEM_MMFF94_ENERGY>
16.7307

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.914

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 12103855565483280147
10857977 72 18130212818072760936
12716758 59 18198349450519325773
12897270 3 18129949970611825724
12932741 1 17489295357086217273
12932764 1 18260833648396279845
14128692 85 18341897445414648853
23552423 10 17970629588769730331
29004967 10 15985101890728143418
3248919 1 17312828160233355410
5084963 1 17530958107414959278
57812782 119 14201114621996271350

> <PUBCHEM_SHAPE_MULTIPOLES>
191.16
4.7
1.28
1.02
0.96
0.44
0.03
-1.19
0.57
0.73
-0.09
-0.66
-0.18
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
364.609

> <PUBCHEM_SHAPE_VOLUME>
116.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00706 (L-Xylonate)

Structure for LMDB00706 (L-Xylonate)