Structure Database (LMSD)

Common Name
Kaempferol 3-rutinoside-7-sophoroside
Systematic Name
Synonyms
LM ID
LMPK12111781
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)
GTUPIAZMULBSIN-IPCMTAOJSA-N
InChi (Click to copy)
InChI=1S/C39H50O25/c1-11-21(44)26(49)30(53)36(57-11)56-10-19-24(47)28(51)32(55)38(62-19)63-34-25(48)20-15(43)6-14(7-16(20)59-33(34)12-2-4-13(42)5-3-12)58-39-35(29(52)23(46)18(9-41)61-39)64-37-31(54)27(50)22(45)17(8-40)60-37/h2-7,11,17-19,21-24,26-32,35-47,49-55H,8-10H2,1H3/t11-,17+,18+,19+,21-,22+,23+,24+,26+,27-,28-,29-,30+,31+,32+,35+,36+,37-,38-,39+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0059
PubChem CID
44258853

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
24th Sep 2021