ChEBI
  Marvin  09140516382D          

 22 22  0  0  1  0            999 V2000
    8.4214    0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130   -1.1741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0009   -0.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7150   -1.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4271   -2.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0047   -2.3990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2926   -2.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -3.2240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7189   -3.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2965   -3.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -3.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740   -3.6558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8760   -4.4808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5882   -4.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373   -4.8808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1677   -5.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -4.4557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7434   -4.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516   -3.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -3.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4233   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1378   -1.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 21  1  0  0  0  0
  2  3  1  1  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  0  0  0  0
 20 12  1  0  0  0  0
 13 14  1  6  0  0  0
 15 13  1  0  0  0  0
 15 16  1  1  0  0  0
 17 15  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <ID>
CHEBI:28784

> <NAME>
primeverose

> <STAR>
3

> <SECONDARY_ID>
CHEBI:20687; CHEBI:2224

> <SYNONYM>
Primeverose; beta-D-Xylp-(1->6)-D-Glc; 6-O-beta-D-xylopyranosyl-D-glucose; 6-O-beta-D-Xylopyranosyl-D-glucose

> <IUPAC_NAME>
beta-D-xylopyranosyl-(1->6)-D-glucose

> <FORMULA>
C11H20O10

> <MASS>
312.27050

> <MONOISOTOPIC_MASS>
312.10565

> <CHARGE>
0

> <SMILES>
[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

> <INCHI>
InChI=1S/C11H20O10/c12-1-4(13)7(16)8(17)5(14)2-20-11-10(19)9(18)6(15)3-21-11/h1,4-11,13-19H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+/m0/s1

> <INCHIKEY>
XOPPYWGGTZVUFP-DLWPFLMGSA-N

> <CAS_REGISTRY_NUMBER>
26531-85-1

> <KEGG_COMPOUND_ACCESSION>
C08245

$$$$