Structure Database (LMSD)

Common Name
1'',2''-Dihydro-2'-hydroxycycloosajin
Systematic Name
Synonyms
LM ID
LMPK12050317
Formula
C26H28O6
Exact Mass
Calculate m/z
436.18859
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
YQYFCFXLBNIBOW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H28O6/c1-25(2)10-8-16-22(31-25)17-9-11-26(3,4)32-24(17)20-21(28)18(13-30-23(16)20)15-7-6-14(29-5)12-19(15)27/h6-7,12-13,27H,8-11H2,1-5H3
SMILES (Click to copy)
C12OC(C)(C)CCC=1C1OC=C(C3C=CC(OC)=CC=3O)C(=O)C=1C1OC(C)(C)CCC2=1

Other Databases

METABOLOMICS ID
FLIAALNP0010
PubChem CID
44257321

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 395.48
Topological Polar Surface Area 82.27
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 6.85
Molar Refractivity 123.32

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Updated at
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