Structure Database (LMSD)

Common Name
Neoduleen
Systematic Name
Synonyms
LM ID
LMPK12070145
Formula
C18H10O5
Exact Mass
Calculate m/z
306.052825
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
YHDQXDYABIYVHP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H10O5/c1-2-19-13-5-14-11(3-9(1)13)18-12(7-20-14)10-4-16-17(22-8-21-16)6-15(10)23-18/h1-6H,7-8H2
SMILES (Click to copy)
C12OC=CC1=CC1C3OC4=CC5OCOC=5C=C4C=3COC=1C=2

Other Databases

CHEBI ID
196243
METABOLOMICS ID
FLIDWXNF0002
PubChem CID
44257498

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 6
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 246.83
Topological Polar Surface Area 56.50
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 3.72
Molar Refractivity 82.10

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Updated at
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