Structure Database (LMSD)

Common Name
Artelastin
Systematic Name
Synonyms
LM ID
LMPK12111538
Formula
C30H32O6
Exact Mass
Calculate m/z
488.219891
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
TVPZDSSZKMMCLB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H32O6/c1-15(2)7-10-20-26(32)21(11-8-16(3)4)30-25(27(20)33)28(34)24-23(13-17(5)6)35-22-14-18(31)9-12-19(22)29(24)36-30/h7-9,12-14,23,31-33H,10-11H2,1-6H3
SMILES (Click to copy)
C12=C(O)C(C/C=C(/C)\C)=C(O)C(C/C=C(\C)/C)=C1OC1C3=CC=C(O)C=C3OC(/C=C(\C)/C)C=1C2=O

Other Databases

METABOLOMICS ID
FL3FRNNR0004
PubChem CID
399488

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 480.02
Topological Polar Surface Area 100.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 6.82
Molar Refractivity 140.39

Admin

Created at
-
Updated at
-