Structure Database (LMSD)

O HO O O
Common Name
Abyssinone III
Systematic Name
Synonyms
LM ID
LMPK12140051
Formula
C25H26O4
Exact Mass
Calculate m/z
390.18311
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
BWSXMPVDLMJKKY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O4/c1-15(2)5-6-16-11-18(12-17-9-10-25(3,4)29-24(16)17)22-14-21(27)20-8-7-19(26)13-23(20)28-22/h5,7-13,22,26H,6,14H2,1-4H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C4C=CC(C)(C)OC4=C(C/C=C(\C)/C)C=3)CC(=O)C=2C=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2F1ANP0002
PubChem CID
42607817

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 381.22
Topological Polar Surface Area 59.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.08
Molar Refractivity 114.25

Admin

Created at
-
Updated at
-