5316860
  -OEChem-05260914132D

 50 51  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
    5.1350   -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
    4.2690   -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
    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
    3.9590   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    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 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  1  0  0  0
  2 16  1  0  0  0  0
 10  3  1  1  0  0  0
  3 34  1  0  0  0  0
 11  4  1  6  0  0  0
  4 35  1  0  0  0  0
 12  5  1  6  0  0  0
  5 36  1  0  0  0  0
  6 15  1  0  0  0  0
  6 37  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 26  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  1  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  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
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5316860

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdNyKEMRqieCKlwBUPuAfA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1

> <PUBCHEM_NIST_INCHIKEY>
QJVXKWHHAMZTBY-GCPOEHJPSA-N

> <PUBCHEM_XLOGP3>
-1.3

> <PUBCHEM_EXACT_MASS>
372.142032

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24O9

> <PUBCHEM_MOLECULAR_WEIGHT>
372.36706

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.142032

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4695

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C01533

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 118-34-3
ChEBI: 9380
KNApSAcK: C00000010 C00007328
3DMET: B04802
Is a reactant or product of enzyme EC 2.4.1.111
Is a reactant or product of enzyme EC 3.2.1.126

> <PUBCHEM_SUBSTANCE_SYNONYM>
118-34-3
C01533
Syringin

> <PUBCHEM_GENERIC_REGISTRY_NAME>
118-34-3

> <PUBCHEM_XREF_EXT_ID>
C01533

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C01533

> <PUBCHEM_CID_ASSOCIATIONS>
5316860  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  5
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
14  2  5
20  21  8
10  3  5
11  4  6
12  5  6

$$$$