Structure Database (LMSD)

Common Name
Caviunin 7-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12050422
Formula
C25H28O13
Exact Mass
Calculate m/z
536.152995
Status
Active
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)
AMUAOTIJXYEFIP-VIUVDTKASA-N
InChi (Click to copy)
InChI=1S/C25H28O13/c1-32-12-6-14(34-3)13(33-2)5-10(12)11-9-36-15-7-16(24(35-4)21(29)18(15)19(11)27)37-25-23(31)22(30)20(28)17(8-26)38-25/h5-7,9,17,20,22-23,25-26,28-31H,8H2,1-4H3/t17-,20-,22+,23-,25-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C(OC)=C(O)C2C(=O)C(C3C(OC)=CC(OC)=C(OC)C=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAELGS0001
PubChem CID
57390787

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 452.07
Topological Polar Surface Area 188.81
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 3.00
Molar Refractivity 133.35

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Created at
-
Updated at
18th Oct 2021