Structure Database (LMSD)

Common Name
Crenuloside
Systematic Name
Synonyms
  • Kaempferol 7-(3-glucosylrhamnoside)
LM ID
LMPK12111873
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
Status
Curated
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)
GNUBKCNADKGDBF-UTJHWTEBSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c1-9-17(31)25(42-26-22(36)20(34)18(32)15(8-28)41-26)23(37)27(38-9)39-12-6-13(30)16-14(7-12)40-24(21(35)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20,22-23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20-,22+,23+,25+,26-,27-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGS0037
PubChem CID
102084237

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
6th Jan 2022