Structure Database (LMSD)

Common Name
Kaempferol 7,4'-dimethyl ether 3-(6''-(E)-p-coumarylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112592
Formula
C32H30O13
Exact Mass
Calculate m/z
622.168646
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
OENCTPINFNHOAQ-MEWSQNFOSA-N
InChi (Click to copy)
InChI=1S/C32H30O13/c1-40-19-10-6-17(7-11-19)30-31(27(37)25-21(34)13-20(41-2)14-22(25)43-30)45-32-29(39)28(38)26(36)23(44-32)15-42-24(35)12-5-16-3-8-18(33)9-4-16/h3-14,23,26,28-29,32-34,36,38-39H,15H2,1-2H3/b12-5+/t23-,26-,28+,29-,32+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCBGL0002
PubChem CID
102152494

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 536.71
Topological Polar Surface Area 196.65
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 4.95
Molar Refractivity 161.26

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Created at
-
Updated at
3rd Jan 2022