Structure Database (LMSD)

Common Name
Scandenin
Systematic Name
Synonyms
LM ID
LMPK12160022
Status
Active
Exact Mass
Calculate m/z
434.17294
Formula
C26H26O6
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

String Representations

InChiKey (Click to copy)
AAKJUGSASOCUFQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)24-20(23(17)30-5)21(28)19(25(29)31-24)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(=O)C(C3=CC=C(O)C=C3)=C(O)C=1C(OC)=C2C/C=C(\C)/C

References

Taxonomy Information

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

Other Databases

CHEBI ID
93435
METABOLOMICS ID
FLIHBANP0001
PubChem CID
54676535

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 402.56
Topological Polar Surface Area 91.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 6.76
Molar Refractivity 125.30

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Created at
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Updated at
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