Structure Database (LMSD)

Common Name
6-Hydroxykaempferol 7-(6''-(E)-caffeylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112843
Formula
C30H26O15
Exact Mass
Calculate m/z
626.127175
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)
IXPSEGJOLGZCSS-KIKPZLPZSA-N
InChi (Click to copy)
InChI=1S/C30H26O15/c31-14-5-3-13(4-6-14)29-27(40)25(38)21-17(43-29)10-18(22(35)24(21)37)44-30-28(41)26(39)23(36)19(45-30)11-42-20(34)8-2-12-1-7-15(32)16(33)9-12/h1-10,19,23,26,28,30-33,35-37,39-41H,11H2/b8-2+/t19-,23-,26+,28-,30-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=C(O)C(O)=CC=3)=O)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL5FEAGS0017
PubChem CID
101773451

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 519.69
Topological Polar Surface Area 259.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 3.75
Molar Refractivity 154.81

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Created at
-
Updated at
22nd Dec 2021