Structure Database (LMSD)

Common Name
Kaempferol 3-sophorotrioside-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111777
Formula
C39H50O25
Exact Mass
Calculate m/z
918.264126
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)
BFCBWGVCQKVMCS-TYGYEQMNSA-N
InChi (Click to copy)
InChI=1S/C39H50O25/c1-11-21(45)26(50)30(54)36(56-11)57-14-6-15(44)20-16(7-14)58-32(12-2-4-13(43)5-3-12)33(25(20)49)62-38-35(29(53)24(48)18(9-41)60-38)64-39-34(28(52)23(47)19(10-42)61-39)63-37-31(55)27(51)22(46)17(8-40)59-37/h2-7,11,17-19,21-24,26-31,34-48,50-55H,8-10H2,1H3/t11-,17+,18+,19+,21-,22+,23+,24+,26+,27-,28-,29-,30+,31+,34+,35+,36-,37-,38-,39-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0055
PubChem CID
44258849

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 7
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 762.67
Topological Polar Surface Area 415.78
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 25
logP 1.39
Molar Refractivity 215.71

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Created at
-
Updated at
10th Dec 2021