Marvin  01151312162D          

 28 30  0  0  0  0            999 V2000
   -4.1545    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    1.7679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8468    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    1.7679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7047    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834    0.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -0.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  1  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
  7 24  2  0  0  0  0
  1 25  1  0  0  0  0
  3 26  1  0  0  0  0
  8 27  2  0  0  0  0
 19 28  1  1  0  0  0
M  END
> <ID>
CHEBI:71535

> <NAME>
(1'S,5'S)-5'-hydroxyaverantin

> <DEFINITION>
A tetrahydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1,5-dihydroxyhexyl substituent at position 2 (the 1'S,5'S-diastereomer).

> <STAR>
3

> <IUPAC_NAME>
2-[(1S,5S)-1,5-dihydroxyhexyl]-1,3,6,8-tetrahydroxy-9,10-anthraquinone

> <FORMULA>
C20H20O8

> <MASS>
388.36800

> <MONOISOTOPIC_MASS>
388.11582

> <CHARGE>
0

> <SMILES>
C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O

> <INCHI>
InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12-/m0/s1

> <INCHIKEY>
GGNDESPZSKTNHV-UFBFGSQYSA-N

> <METACYC_ACCESSION>
CPD-10164

> <PUBMED_CITATION>
8368836

$$$$