Structure Database (LMSD)

Common Name
Neorauteen
Systematic Name
Synonyms
LM ID
LMPK12070144
Formula
C17H10O4
Exact Mass
Calculate m/z
278.05791
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)
KCCUSAGBTAEBAW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H10O4/c18-10-1-2-11-13-8-20-15-7-14-9(3-4-19-14)5-12(15)17(13)21-16(11)6-10/h1-7,18H,8H2
SMILES (Click to copy)
C12OC=CC1=CC1C3OC4=CC(O)=CC=C4C=3COC=1C=2

Other Databases

METABOLOMICS ID
FLIDWXNF0001
PubChem CID
44257497

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 5
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 233.10
Topological Polar Surface Area 54.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.69
Molar Refractivity 77.64

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Updated at
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