Structure Database (LMSD)

Common Name
Neorauflavane
Systematic Name
Synonyms
LM ID
LMPK12080047
Formula
C21H22O5
Exact Mass
Calculate m/z
354.146725
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
FLKVRTIAGSMQLN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O5/c1-21(2)7-6-15-19(26-21)10-18-16(20(15)24-3)8-12(11-25-18)14-5-4-13(22)9-17(14)23/h4-7,9-10,12,22-23H,8,11H2,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(OC)C1CC(C3=CC=C(O)C=C3O)COC=1C=2

Other Databases

METABOLOMICS ID
FLICALNP0001
PubChem CID
44257517

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 326.09
Topological Polar Surface Area 72.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.58
Molar Refractivity 99.45

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Updated at
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