Mrv0541 10101414242D          

 26 27  0  0  0  0            999 V2000
   -0.1639   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651   -2.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497   -2.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   -2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -3.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799   -2.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -0.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2587    0.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    0.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1727    1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835   -0.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129    1.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271    1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    0.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    2.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469    2.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561    1.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  1  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  3  7  1  0  0  0  0
 12 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  1  0  0  0  0
  2  8  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  2  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  6 10  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  2  3  1  0  0  0  0
 17 22  1  0  0  0  0
 10 11  1  1  0  0  0
 22 23  1  0  0  0  0
  5  6  2  0  0  0  0
 19 24  1  0  0  0  0
 10 12  1  0  0  0  0
 24 25  1  0  0  0  0
  6  1  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <ID>
CHEBI:67649

> <NAME>
(+)-(7S,8S)-guaiacylglycerol-beta-vanillic acid ether

> <DEFINITION>
An aromatic ether in which the oxygen atom is connected to a guaiacylglyceryl and a vanillyl group. It has been isolated from the stems of Sinocalamus affinis.

> <STAR>
3

> <IUPAC_NAME>
4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxybenzoic acid

> <FORMULA>
C18H20O8

> <MASS>
364.34660

> <MONOISOTOPIC_MASS>
364.11582

> <CHARGE>
0

> <SMILES>
COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1ccc(cc1OC)C(O)=O

> <INCHI>
InChI=1S/C18H20O8/c1-24-14-7-10(3-5-12(14)20)17(21)16(9-19)26-13-6-4-11(18(22)23)8-15(13)25-2/h3-8,16-17,19-21H,9H2,1-2H3,(H,22,23)/t16-,17-/m0/s1

> <INCHIKEY>
UDFDXTXZIMXARD-IRXDYDNUSA-N

> <REAXYS_REGISTRY_NUMBER>
21559767

> <PUBMED_CITATION>
21469695

$$$$