Marvin  06221215252D          

 26 27  0  0  1  0            999 V2000
   10.0881   -4.7662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0881   -3.9378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3736   -3.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592   -3.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3736   -5.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3736   -6.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9448   -3.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -3.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -4.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9448   -5.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592   -4.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592   -6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592   -7.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3736   -7.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0881   -7.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0881   -6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158   -5.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3736   -8.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8025   -7.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5170   -7.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158   -3.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013   -3.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8026   -3.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8026   -5.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5171   -3.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8026   -6.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  1  5  1  6  0  0  0
  5  6  1  0  0  0  0
 11  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
  1 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <ID>
CHEBI:65004

> <NAME>
(-)-secoisolariciresinol

> <DEFINITION>
An enantiomer of secoisolariciresinol having (−)-(2R,3R)-configuration.

> <STAR>
3

> <SYNONYM>
Secoisolariciresinol; (-)-Secoisolariciresinol; (-)-secoisolariciresinol

> <IUPAC_NAME>
(2R,3R)-2,3-bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diol

> <FORMULA>
C20H26O6

> <MASS>
362.41680

> <MONOISOTOPIC_MASS>
362.17294

> <CHARGE>
0

> <SMILES>
COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O

> <INCHI>
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1

> <INCHIKEY>
PUETUDUXMCLALY-HOTGVXAUSA-N

> <CAS_REGISTRY_NUMBER>
29388-59-8

> <REAXYS_REGISTRY_NUMBER>
1893026

> <CHEMIDPLUS>
29388-59-8

> <KEGG_COMPOUND_ACCESSION>
C18167

> <LINCS_ACCESSION>
LSM-5964

> <METACYC_ACCESSION>
CPD-8909

> <PUBMED_CITATION>
15653677; 21837520; 21897049; 21958542; 22030618; 22037685; 22476613

$$$$