Marvin  07181216122D          

 23 26  0  0  1  0            999 V2000
    7.0767   -6.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0767   -7.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911   -6.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911   -7.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7754   -7.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2905   -6.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5056   -6.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5056   -7.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2905   -7.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -5.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6074   -4.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0199   -5.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4324   -4.6189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6874   -5.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3555   -3.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0248   -3.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6904   -3.8384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0199   -6.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574   -4.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823   -4.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4762   -3.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2234   -6.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3525   -5.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 23  1  0  0  0  0
 12 23  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 11 15  1  0  0  0  0
 17 16  1  0  0  0  0
 13 11  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  6  0  0  0
 11 20  1  6  0  0  0
 17 21  1  6  0  0  0
 23 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <ID>
CHEBI:64944

> <NAME>
ascorbigen

> <DEFINITION>
An indolyl carbohydrate that consists of (3aS,6S,6aR)-3,3a,6-trihydroxy-3-tetrahydrofuro[3,2-b]furan-2-one in which position 3 is substituted by an indol-3-ylmethyl group. Formed from indole-3-carbinol and ascorbic acid in brassica vegetables.

> <STAR>
3

> <SYNONYM>
indol-3-ylmethyl-ascorbate

> <IUPAC_NAME>
(3aS,6S,6aR)-3,3a,6-trihydroxy-3-(1H-indol-3-ylmethyl)tetrahydrofuro[3,2-b]furan-2(3H)-one

> <FORMULA>
C15H15NO6

> <MASS>
305.28270

> <MONOISOTOPIC_MASS>
305.08994

> <CHARGE>
0

> <SMILES>
[H][C@]12OC(=O)C(O)(Cc3c[nH]c4ccccc34)[C@@]1(O)OC[C@@H]2O

> <INCHI>
InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1

> <INCHIKEY>
OMSJCIOTCFHSIT-KNUOEEMSSA-N

> <CAS_REGISTRY_NUMBER>
8075-98-7

> <REAXYS_REGISTRY_NUMBER>
8007336

> <CHEMIDPLUS>
8075-98-7

> <METACYC_ACCESSION>
CPDQT-426

> <PUBMED_CITATION>
18844288; 18997460; 19053372; 19168003; 19200088; 19292468; 19567706; 21615018; 21732669; 21920565; 22428912

$$$$