Marvin  12010913132D          

 22 23  0  0  1  0            999 V2000
    9.4005  -11.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4005  -11.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6860  -10.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6860  -12.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9716  -11.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9716  -11.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1150  -12.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8295  -11.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5440  -12.3826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2584  -11.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6874  -11.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9729  -10.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6874  -11.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2584  -11.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9729  -12.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5440  -13.2076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8295  -13.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1150  -13.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2584  -13.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4018  -10.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571  -10.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4019  -12.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 16 19  1  6  0  0  0
 20 11  1  0  0  0  0
 21  5  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <ID>
CHEBI:53644

> <NAME>
sequirin C

> <DEFINITION>
A norlignan that is a derivative of agatharesinol in which  the aromatic ring B has an additional hydroxy substituent ortho to the one present in the parent compound.

> <STAR>
3

> <SYNONYM>
sequirin-C

> <IUPAC_NAME>
4-[(1S,2E)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]benzene-1,2-diol

> <FORMULA>
C17H18O5

> <MASS>
302.32180

> <MONOISOTOPIC_MASS>
302.11542

> <CHARGE>
0

> <SMILES>
OC[C@@H](O)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)c(O)c1

> <INCHI>
InChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1

> <INCHIKEY>
UWWISKPOVFKUES-SITIDLGXSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
7354895

> <REAXYS_REGISTRY_NUMBER>
7354895

> <AGRICOLA_CITATION>
IND43826632

> <PUBMED_CITATION>
11371016; 11684179; 15124091

$$$$