Structure Database (LMSD)

Common Name
Lupiniol A1
Systematic Name
Synonyms
LM ID
LMPK12140290
Formula
C25H28O6
Exact Mass
Calculate m/z
424.18859
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
RQNQKHOOFUCYRD-QWAKEFERSA-N
InChi (Click to copy)
InChI=1S/C25H28O6/c1-13(2)5-10-17-23(29)18(11-19(27)14(3)4)24(30)22-20(28)12-21(31-25(17)22)15-6-8-16(26)9-7-15/h5-9,19,21,26-27,29-30H,3,10-12H2,1-2,4H3/t19?,21-/m0/s1
SMILES (Click to copy)
C1(CC(O)C(C)=C)C(O)=C(C/C=C(\C)/C)C2O[C@H](C3C=CC(O)=CC=3)CC(=O)C=2C=1O

Other Databases

CHEBI ID
197093
METABOLOMICS ID
FL2FAANI0016
PubChem CID
42607929

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 411.16
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.78
Molar Refractivity 118.37

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Updated at
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