Structure Database (LMSD)

Common Name
Aloe-emodin
Systematic Name
1,8-dihydroxy-3-(hydroxymethyl)-9,10-anthracenedione
Synonyms
  • 3-Hydroxymethylchrysazine
  • Rhabarberone
LM ID
LMPK13040002
Formula
C15H10O5
Exact Mass
Calculate m/z
270.052825
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Anthracenes and phenanthrenes [PK1304]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aloe vera (#34199)
Magnoliopsida (#3398)
The compounds in Aloe leaf exudates: a review,
Botan J, 2008

String Representations

InChiKey (Click to copy)
YDQWDHRMZQUTBA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
SMILES (Click to copy)
C12C=C(C=C(O)C=1C(=O)C1=C(C=CC=C1O)C2=O)CO

Other Databases

Wikipedia
Aloe-emodin
KEGG ID
C10294
HMDB ID
HMDB0030829
CHEBI ID
2607
PubChem CID
10207
Cayman ID
11677

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 232.01
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 1.37
Molar Refractivity 69.00

Admin

Created at
-
Updated at
19th Sep 2023