Structure Database (LMSD)

Common Name
Kaempferol 3-(6''-caffeoylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111941
Formula
C30H26O14
Exact Mass
Calculate m/z
610.13226
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)
GZORMMCZSCNNCI-QPFSIERHSA-N
InChi (Click to copy)
InChI=1S/C30H26O14/c31-15-5-3-14(4-6-15)28-29(25(38)23-19(35)10-16(32)11-20(23)42-28)44-30-27(40)26(39)24(37)21(43-30)12-41-22(36)8-2-13-1-7-17(33)18(34)9-13/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-2+/t21-,24-,26+,27-,30+/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=C(O)C=3)=O)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0106
PubChem CID
15516397

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 510.90
Topological Polar Surface Area 238.88
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 4.05
Molar Refractivity 153.15

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Created at
-
Updated at
6th Jan 2022