Structure Database (LMSD)

OH HO OH OH O O
Common Name
Lupiniol B
Systematic Name
Synonyms
LM ID
LMPK12140291
Formula
C25H28O6
Exact Mass
Calculate m/z
424.18859
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
ZIFOBFDMFABKAN-BVHINDKJSA-N
InChi (Click to copy)
InChI=1S/C25H28O6/c1-13(2)5-7-17-20(28)11-21(29)24-22(30)12-23(31-25(17)24)15-6-8-18(26)16(9-15)10-19(27)14(3)4/h5-6,8-9,11,19,23,26-29H,3,7,10,12H2,1-2,4H3/t19?,23-/m0/s1
SMILES (Click to copy)
C1C(O)=C(C/C=C(\C)/C)C2O[C@H](C3C=CC(O)=C(CC(O)C(C)=C)C=3)CC(=O)C=2C=1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FAANI0017
PubChem CID
42607930

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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