5280372
  -OEChem-05260914122D

 46 47  0     1  0  0  0  0  0999 V2000
    5.1350   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    4.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    3.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13  2  1  1  0  0  0
  2 15  1  0  0  0  0
  9  3  1  1  0  0  0
  3 32  1  0  0  0  0
 10  4  1  6  0  0  0
  4 33  1  0  0  0  0
 11  5  1  6  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8 24  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  1  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5280372

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
404

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdNiKEMRqieCKlwBEPuAfA4BwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_NIST_INCHI>
InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1

> <PUBCHEM_NIST_INCHIKEY>
SFLMUHDGSQZDOW-FAOXUISGSA-N

> <PUBCHEM_XLOGP3>
-1.3

> <PUBCHEM_EXACT_MASS>
342.131468

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22O8

> <PUBCHEM_MOLECULAR_WEIGHT>
342.34108

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.131468

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
215411

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000531293

> <PUBCHEM_SUBSTANCE_SYNONYM>
531-29-3
Coniferin
Coniferyl alcohol beta-D-glucoside
beta-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)-2-methoxyphenyl (VAN)

> <PUBCHEM_GENERIC_REGISTRY_NAME>
531-29-3

> <PUBCHEM_XREF_EXT_ID>
000531293

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000531293

> <PUBCHEM_CID_ASSOCIATIONS>
5280372  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  5
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
13  2  5
9  3  5
10  4  6
11  5  6

$$$$