ContaminantDB: Showing structure for CHEM027519: L-erythro-5-(1-Hydroxyethyl)-2(5H)-furanone

12374454
  -OEChem-09042105183D

17 17  0     1  0  0  0  0  0999 V2000
   -0.3318   -0.7852    0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.0976   -1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -1.1777   -0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    0.3852    0.7432 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7563    0.2712   -0.0538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4031    1.4895    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -0.8971    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    1.0362   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   -0.4198   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    0.4720    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    1.1965    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    2.5340    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -1.8549    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -0.9470   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -0.7979    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    1.6039   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -0.7357   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12374454

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
5
1
2
12
9
6
11
8
3
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.15
16 0.15
17 0.4
2 -0.68
3 -0.57
4 0.42
5 0.28
6 -0.29
8 -0.14
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
5 1 4 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00BCD1B600000007

> <PUBCHEM_MMFF94_ENERGY>
8.9587

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11356661616826830424
12716758 59 17983857778935198536
137420 1 13726104819592469145
14128692 85 18333730221514464146
18185500 45 18187363177711116536
20653085 51 15936407823331576455
21040471 1 18051978008844008041
23552423 10 18187645773727233890
23552449 11 17773591813745941353
24536 1 17023200343658061968
29004967 10 16630807703252175640
369184 2 18271520901586847000
5084963 1 17530963570576332520

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.16
1.3
0.9
0.81
0.11
-0.21
-1.06
-0.18
-0.54
0.07
0.31
0.04
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
341.654

> <PUBCHEM_SHAPE_VOLUME>
99.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027519: L-erythro-5-(1-Hydroxyethyl)-2(5H)-furanone

Structure for CHEM027519: L-erythro-5-(1-Hydroxyethyl)-2(5H)-furanone