Structure Database (LMSD)

Common Name
Kaempferol 3-rungioside
Systematic Name
Synonyms
LM ID
LMPK12111733
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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/
Rungia (#141330)
Magnoliopsida (#3398)
Chrysoeriol glycosides and other flavonoids of Rungia repens flowers,
Phytochemistry, 1972

String Representations

InChiKey (Click to copy)
YFPYXTNSQOUHPS-NIILUQFKSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c1-9-17(32)20(35)21(36)26(38-9)41-24-18(33)15(8-28)40-27(22(24)37)42-25-19(34)16-13(31)6-12(30)7-14(16)39-23(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,24,26-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21+,22+,24-,26-,27-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
139411
METABOLOMICS ID
FL5FAAGL0010
PubChem CID
23815431

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.66
Molar Refractivity 144.25

Admin

Created at
-
Updated at
5th Jan 2022