Structure Database (LMSD)

Common Name
Rottlerin
Systematic Name
Synonyms
LM ID
LMPK12120428
Formula
C30H28O8
Exact Mass
Calculate m/z
516.17842
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
DEZFNHCVIZBHBI-ZHACJKMWSA-N
InChi (Click to copy)
InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+
SMILES (Click to copy)
C1C=CC(/C=C/C(=O)C2C3OC(C)(C)C=CC=3C(O)=C(CC3C(O)=C(C)C(O)=C(C(=O)C)C=3O)C=2O)=CC=1

References

Taxonomy Information

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

Other Databases

KEGG ID
C10721
CHEBI ID
8899
METABOLOMICS ID
FL1CRTNP0001
PubChem CID
5281847
Cayman ID
12006
GuidePharm ID
2611

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 481.42
Topological Polar Surface Area 146.59
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 5.68
Molar Refractivity 142.81

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Updated at
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