Marvin  06121316582D          

 28 31  0  0  1  0            999 V2000
    3.1402  -11.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265  -10.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139  -10.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -9.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499  -10.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370  -10.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -9.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195  -10.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960  -11.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -9.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450  -10.0254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2179  -10.8527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9979  -11.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080  -10.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -9.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319  -11.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5342  -12.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194  -12.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212  -13.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365  -13.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553  -13.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499  -12.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044  -13.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857  -13.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399  -14.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279  -15.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736  -13.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9776  -14.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  3  4  2  0  0  0  0
 12 16  1  1  0  0  0
  6  7  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  9  5  1  0  0  0  0
 19 20  2  0  0  0  0
  4  6  1  0  0  0  0
 20 21  1  0  0  0  0
  3 10  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  5  6  2  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 19 23  1  0  0  0  0
  1  2  2  0  0  0  0
 23 24  1  0  0  0  0
  5  1  1  0  0  0  0
 20 25  1  0  0  0  0
  2  3  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <ID>
CHEBI:3222

> <NAME>
burseran

> <DEFINITION>
A lignan that consists of tetrahydrofuran substituted by a 5-methyl-1,3-benzodioxole group at position 3 and a 3,4,5-trimethoxybenzyl group at position 4 (the 3S,4S stereoisomer).

> <STAR>
3

> <SYNONYM>
(+)-Burseran; (+)-Burseran

> <IUPAC_NAME>
5-{[(3S,4S)-4-(3,4,5-trimethoxybenzyl)tetrahydrofuran-3-yl]methyl}-1,3-benzodioxole

> <FORMULA>
C22H26O6

> <MASS>
386.43820

> <MONOISOTOPIC_MASS>
386.17294

> <CHARGE>
0

> <SMILES>
COc1cc(C[C@@H]2COC[C@H]2Cc2ccc3OCOc3c2)cc(OC)c1OC

> <INCHI>
InChI=1S/C22H26O6/c1-23-20-9-15(10-21(24-2)22(20)25-3)7-17-12-26-11-16(17)6-14-4-5-18-19(8-14)28-13-27-18/h4-5,8-10,16-17H,6-7,11-13H2,1-3H3/t16-,17-/m1/s1

> <INCHIKEY>
VJMJISPSGHVBBU-IAGOWNOFSA-N

> <CAS_REGISTRY_NUMBER>
23284-23-3

> <REAXYS_REGISTRY_NUMBER>
3656581

> <KEGG_COMPOUND_ACCESSION>
C10547

> <KNAPSACK_ACCESSION>
C00000705

> <PUBMED_CITATION>
11375040; 5779853; 5779854

$$$$