Bovine Metabolome Database: Showing structure for BMDB0000439 (2-Furoylglycine)

21863
  -OEChem-09232115503D

19 19  0     0  0  0  0  0  0999 V2000
   -1.7949   -1.0086    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    1.8162   -0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763    0.3808   -0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.2306   -0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321   -0.2846    0.7482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    0.2410    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -0.0105    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.6692    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    0.9257   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311    0.0089   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -1.1528    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405   -0.3546   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534   -0.6332    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    1.0489    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -1.2128    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    1.9447   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6535    0.1739   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   -2.1198    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999    0.1314   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21863

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.28
10 -0.15
11 -0.01
12 0.66
15 0.37
16 0.15
17 0.15
18 0.15
19 0.5
2 -0.57
3 -0.65
4 -0.57
5 -0.73
6 0.05
7 0.36
8 0.71
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 3 4 12 anion
5 1 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000556700000001

> <PUBCHEM_MMFF94_ENERGY>
12.6981

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18261684713419503516
11062470 55 17603584127558098188
12162725 195 13479133479944842150
12251169 10 12751237021228217361
12897270 3 18336829701964765514
12932764 1 17749380464776300313
13296908 3 18413106156151173691
14390081 3 8142093069621466787
18186145 218 13335013855109643184
20201158 50 18343021081831684334
20279233 1 18130779062355937930
20281407 28 17918273147162405730
20523700 14 17894343376259207635
20645476 183 17313104163564721155
20645477 70 17703506575932949519
20871999 31 18334009506289936679
21028194 46 9151173168484071260
21119208 17 16805321072179508998
21293036 1 18259704510062730752
22213442 358 18338799034337208188
22485316 2 18202559575131769262
23402539 116 18261384547367541086
23552423 10 17823412880708665537
23559900 14 18337384951474413314
2748010 2 17972027309088573947
305870 269 10951786156744996869
42 15 11312063144919311108
528716 315 18187090554609294259
57812782 119 10665225951614034554
581208 293 17632566171945628438
7364860 26 18125157388242069321

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
6.63
1.25
0.84
2.05
0.17
0.03
-1.08
-1.22
-0.31
-0.1
0.36
-0.1
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
454.118

> <PUBCHEM_SHAPE_VOLUME>
124.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0000439 (2-Furoylglycine)

Structure for BMDB0000439 (2-Furoylglycine)