ChEBI
  Marvin  08120817322D          

 22 24  0  0  1  0            999 V2000
   16.9747   -7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9747   -6.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2602   -6.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5457   -7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5457   -6.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8313   -6.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2602   -7.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2602   -8.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6891   -7.7799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6891   -8.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4036   -7.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1181   -7.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4036   -6.5424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1181   -6.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8325   -4.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1181   -5.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8325   -6.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5470   -5.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2615   -4.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5470   -6.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2615   -6.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6891   -6.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22  2  1  0  0  0  0
 22 13  1  0  0  0  0
  1  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
  7  1  2  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  3  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11 12  1  1  0  0  0
 13 14  1  6  0  0  0
 16 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 20  2  0  0  0  0
 20 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <ID>
CHEBI:11412

> <NAME>
(2R,3S,4S)-leucocyanidin

> <STAR>
3

> <SYNONYM>
Resivit; Procyanidol; Leukocyanidine; Leucocyanidol; Leucocianidol; Leucoanthocyanidol; 3,4-Cyanidiol; 3,3',4,4',5,7-Flavanhexol; 2r-(3,4-dihydroxyphenyl)chromane-3t,4t,5,7-tetrol; 2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol; 2,3-trans-3,4-cis-Leucocyanidin; (2R,3S,4S)-leucocyanidin

> <IUPAC_NAME>
(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol

> <FORMULA>
C15H14O7

> <MASS>
306.26746

> <MONOISOTOPIC_MASS>
306.07395

> <CHARGE>
0

> <SMILES>
O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1

> <INCHI>
InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1

> <INCHIKEY>
SBZWTSHAFILOTE-SOUVJXGZSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
6574536

> <CAS_REGISTRY_NUMBER>
93527-39-0

> <KEGG_COMPOUND_ACCESSION>
C05906

> <KEGG_DRUG_ACCESSION>
D08112

> <KNAPSACK_ACCESSION>
C00008991

$$$$