Structure Database (LMSD)

Common Name
Pachybasin
Systematic Name
1-hydroxy-3-methyl-9,10-anthracenedione
Synonyms
LM ID
LMPK13040024
Formula
C15H10O3
Exact Mass
Calculate m/z
238.062995
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Arcangelisia flava (#461553)
Magnoliopsida (#3398)
Pachybasin, a Major Metabolite from Culture Broth of Endophytic Coelomyceteous AFKR-18 Fungus isolated from a Yellow Moonsheed Plant, Arcangelisia flava (L.) Merr.,
HAYATI J. Biosci., 2014

String Representations

InChiKey (Click to copy)
AFHWNNJNTNLCQF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O3/c1-8-6-11-13(12(16)7-8)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3
SMILES (Click to copy)
C12C(O)=CC(C)=CC=1C(=O)C1=C(C=CC=C1)C2=O

Other Databases

PubChem CID
164982

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 3
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 214.43
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.48
Molar Refractivity 66.15

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Created at
19th Apr 2021
Updated at
19th Apr 2021