Structure Database (LMSD)

Common Name
Kaempferol 3-rhamnoside-(1->2)-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111907
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
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)
IJXRVZWYGGTCEE-JRSUMJOSSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-9-17(31)20(34)22(36)26(37-9)41-25-21(35)18(32)10(2)38-27(25)40-24-19(33)16-14(30)7-13(29)8-15(16)39-23(24)11-3-5-12(28)6-4-11/h3-10,17-18,20-22,25-32,34-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,25+,26-,27-/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@H](O)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0072
PubChem CID
10721917

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 3.40
Molar Refractivity 142.35

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Created at
-
Updated at
7th Jan 2022