Bovine Metabolome Database: Showing structure for BMDB0096235 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3)

170301
  -OEChem-10111922143D

24 25  0     0  0  0  0  0  0999 V2000
    4.9106   -0.3114   -0.0433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    0.0386    0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -1.0742   -0.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    2.3803    0.3869 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080   -0.0434   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    1.1651    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725   -0.6280   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    0.7597    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.0426   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -1.2126    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927   -1.5708   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    0.9595   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -1.2956    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -0.2097   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247    1.3798    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    1.9324   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -2.0726    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0579   -1.0611   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -2.0551   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550   -2.3489    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    1.8037   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -2.2118    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    3.2082    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394    2.5299    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170301

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 -0.15
14 0.18
15 0.15
16 0.15
17 0.15
2 0.59
21 0.15
22 0.15
23 0.4
24 0.4
3 -0.71
4 -0.88
5 -0.02
6 -0.07
7 0.11
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 cation
1 4 donor
5 2 3 6 7 8 rings
6 5 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0002993D00000002

> <PUBCHEM_MMFF94_ENERGY>
41.588

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18335696126645513787
11806522 49 18335700563737049214
12032990 46 18339365270252003115
13288520 33 18342178860404261758
14144814 61 18409448051022111274
14325111 11 18408887338762494828
14576447 43 18336259136839669350
15196674 1 18410575106354446572
15375462 189 18409737283063102259
15375462 478 18412823586031590972
15442244 35 18120934997561477794
15536298 74 18341331184421399760
16945 1 18338240370798064984
17802600 8 18409725175344812924
17862501 102 18334569136381376666
18186145 218 17458620142475869559
18522853 276 18410572885966994496
19026448 4 17489587823422133110
19422 9 18411987961399796902
200 152 18408598184553142079
20510252 161 18202284667059769249
20871998 184 18059855047916392071
21267235 1 18409739477427821935
21501925 9 18335693962330026394
221490 88 18045226199932438195
23402539 116 18341888601939830087
23402655 69 18260825951936127101
23463225 33 18408886213354443310
23557571 272 18060424598817815549
23559900 14 18200304425828993354
25610 137 18336550520447804425
26918003 58 17967536791831522931
2748010 2 17327745505244476753
3312278 4 18409166593409827659
465052 167 18056202616798622871
5104073 3 18411136931063165688
57096353 35 18335707190481119406
7364860 26 18270118066679371936
8809292 202 18042128806941737931
9709674 26 18410863148341869374

> <PUBCHEM_SHAPE_MULTIPOLES>
275.04
7.58
1.74
0.68
2.55
0.45
0
-2.28
-0.46
-0.95
0.13
0.07
0.01
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
585.719

> <PUBCHEM_SHAPE_VOLUME>
155.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096235 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3)

Structure for BMDB0096235 (chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3)