ChEBI
  Mrv0541 06061414052D          

 27 29  0  0  0  0            999 V2000
   -2.8580    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.6777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1432    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -0.9723    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.5027    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
  6  5  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
 15 14  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
  8 22  2  0  0  0  0
  7 23  2  0  0  0  0
 13 24  1  0  0  0  0
  3 25  1  0  0  0  0
  1 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  CHG  1  25  -1
M  END
> <ID>
CHEBI:77899

> <NAME>
(S)-averantin(1-)

> <DEFINITION>
A phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-averantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).

> <STAR>
3

> <SYNONYM>
(1'S)-averantin

> <IUPAC_NAME>
4,5,7-trihydroxy-6-[(1S)-1-hydroxyhexyl]-9,10-dioxo-9,10-dihydroanthracen-2-olate

> <FORMULA>
C20H19O7

> <MASS>
371.36120

> <MONOISOTOPIC_MASS>
371.11363

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/p-1/t12-/m0/s1

> <INCHIKEY>
WGPOPPKSQRZUTP-LBPRGKRZSA-M

> <METACYC_ACCESSION>
CPD-10163

$$$$