Structure Database (LMSD)

Common Name
Haematoxylin
Systematic Name
Synonyms
LM ID
LMPK12100063
Formula
C16H14O6
Exact Mass
Calculate m/z
302.07904
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
WZUVPPKBWHMQCE-XJKSGUPXSA-N
InChi (Click to copy)
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/t13-,16+/m0/s1
SMILES (Click to copy)
[C@]12([H])C3C=C(O)C(O)=CC=3C[C@@]1(O)COC1C(O)=C(O)C=CC=12

Other Databases

Wikipedia
Haematoxylin
KEGG ID
C09931
CHEBI ID
5601
METABOLOMICS ID
FLNB3CNS0001
PubChem CID
442514

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 251.02
Topological Polar Surface Area 112.45
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 1.89
Molar Refractivity 76.54

Admin

Created at
-
Updated at
-