Structure Database (LMSD)

Common Name
Penipurdin B
Systematic Name
1,8-dihydroxy-3-[(2S)-2-hydroxypropyl]-9,10-anthracenedione
Synonyms
LM ID
LMPK13040026
Formula
C17H14O5
Exact Mass
Calculate m/z
298.084125
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
Talaromyces purpureogenus (#1266744)
Eurotiomycetes (#147545)
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)
BWUKBHJLHDIIAV-QMMMGPOBSA-N
InChi (Click to copy)
InChI=1S/C17H14O5/c1-8(18)5-9-6-11-15(13(20)7-9)17(22)14-10(16(11)21)3-2-4-12(14)19/h2-4,6-8,18-20H,5H2,1H3/t8-/m0/s1
SMILES (Click to copy)
C12C(O)=CC=CC=1C(=O)C1=C(C(O)=CC(C[C@@H](O)C)=C1)C2=O

Other Databases

PubChem CID
171120959

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 266.61
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.08
Molar Refractivity 78.98

Admin

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