Bovine Metabolome Database: Showing structure for BMDB0000785 (N-Acetyl-7-O-acetylneuraminic acid)

12315523
  -OEChem-09232116293D

45 45  0     1  0  0  0  0  0999 V2000
   -1.2545    0.2796    0.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -3.7416    0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    0.9325    1.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -0.5790   -1.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    2.7162    0.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -0.8468    0.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    3.8829   -2.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411    0.9434    1.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -2.1119    0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    2.5982    0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -1.8858   -0.9969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -0.0849   -0.6035 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4114   -1.4796   -0.1913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7140   -2.5162   -0.3016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9732   -2.0261    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    0.9990   -0.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3467   -0.6146   -0.0356 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4547    2.4043   -0.6983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4318   -0.0664    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    2.5486   -2.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -2.1672   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    1.7930    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741   -2.5902   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    1.6125    2.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -0.1008   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -1.4601    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -2.7324   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   -2.0423    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -2.7389    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    0.7827   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    3.1913   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -1.9711   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -3.5602    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    2.3426   -2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977    1.8979   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -1.4406   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    3.6047   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793   -2.6262   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065   -3.5824   -1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721   -1.8754   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2617   -0.5049    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    3.9488   -3.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    0.5891    3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.8384    3.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    2.3000    3.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8 19  2  0  0  0  0
  9 21  2  0  0  0  0
 10 22  2  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12315523

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 -0.57
11 -0.73
12 0.28
13 0.3
14 0.28
16 0.28
17 0.62
18 0.28
19 0.66
2 -0.68
20 0.28
21 0.57
22 0.66
23 0.06
24 0.06
3 -0.43
32 0.37
33 0.4
36 0.4
37 0.4
4 -0.68
41 0.5
42 0.4
5 -0.68
6 -0.65
7 -0.68
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00BBEB8300000001

> <PUBCHEM_MMFF94_ENERGY>
52.2462

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.348

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18335977675164085752
104564 63 17976551511162750279
11680986 33 18339651164666133155
12633257 1 18269535235480561378
12714826 92 18048885095778354470
12716301 132 17755559578284940344
13132413 78 17912941490746373995
13140716 1 18411705387302375051
13149001 5 17764564548710481364
13965767 371 18264754640142572545
14178342 30 18124030401607851954
14955137 171 17899147284295284560
15490181 8 17903925804726277615
16945 1 18194676201430665869
17357779 13 18266730282322411901
17980427 26 17130691954965124216
20510252 161 17979930310833028614
20511035 2 18127708207994838703
20600515 1 18054257386859070118
20691752 17 18334850623720996458
20739085 24 18191896490233639625
22182313 1 18262222353436728037
2334 1 18338518646203949527
23419403 2 18057307410634389556
2748010 2 18335125467463108341
469060 322 17612068929988164602
5845 1 17481744903343102014
6992083 37 17902490916087053841
7364860 26 18131077064419713466
81228 2 17549861822116975958
90525 40 17615962648596603366

> <PUBCHEM_SHAPE_MULTIPOLES>
430.23
5.5
4.51
1.96
2.24
0.43
-0.2
-2.28
-1.89
-2.56
1.61
-1.01
1.93
1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.939

> <PUBCHEM_SHAPE_VOLUME>
244.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0000785 (N-Acetyl-7-O-acetylneuraminic acid)

Structure for BMDB0000785 (N-Acetyl-7-O-acetylneuraminic acid)