Structure Database (LMSD)

Common Name
Kaempferol 3-(5''-feruloylapioside)
Systematic Name
Synonyms
LM ID
LMPK12111942
Formula
C30H26O13
Exact Mass
Calculate m/z
594.137345
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
JXONCIVNSCDGQY-COUSOQSRSA-N
InChi (Click to copy)
InChI=1S/C30H26O13/c1-39-21-10-15(2-8-19(21)33)3-9-23(35)40-13-30(38)14-41-29(28(30)37)43-27-25(36)24-20(34)11-18(32)12-22(24)42-26(27)16-4-6-17(31)7-5-16/h2-12,28-29,31-34,37-38H,13-14H2,1H3/b9-3+/t28-,29-,30+/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O)[C@](COC(/C=C/C3C=C(OC)C(O)=CC=3)=O)(O)CO2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0107
PubChem CID
102445842

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 502.11
Topological Polar Surface Area 207.65
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 4.70
Molar Refractivity 151.51

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Created at
-
Updated at
6th Apr 2022