Marvin  01290911592D          

 22 25  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  2  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  6  1  1  0  0  0  0
  6 13  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  2  3  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14  7  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 18  2  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <ID>
CHEBI:51686

> <NAME>
haematoxylin

> <DEFINITION>
An organic heterotetracyclic compound 7,11b-dihydroindeno[2,1-c]chromene carrying five hydroxy substituents at positions 3, 4, 6a, 9 and 10. The most important and most used dye in histology, histochemistry, histopathology and in cytology.

> <STAR>
3

> <SYNONYM>
Natural black 1; hematoxyline; hematoxylin; hematoxilina; Haematoxylin; C.I. 75290; 7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol

> <IUPAC_NAME>
7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol

> <FORMULA>
C16H14O6

> <MASS>
302.27876

> <MONOISOTOPIC_MASS>
302.07904

> <CHARGE>
0

> <SMILES>
Oc1cc2CC3(O)COc4c(O)c(O)ccc4C3c2cc1O

> <INCHI>
InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2

> <INCHIKEY>
WZUVPPKBWHMQCE-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
91399

> <CAS_REGISTRY_NUMBER>
17647-60-8

> <REAXYS_REGISTRY_NUMBER>
91399

> <CHEMIDPLUS>
17647-60-8

> <PUBMED_CITATION>
11677809; 12751322; 18411731; 19579146

$$$$