Structure Database (LMSD)

Common Name
Kaempferol 3-gentiobioside-7,4'-diglucoside
Systematic Name
Synonyms
LM ID
LMPK12111782
Formula
C39H50O26
Exact Mass
Calculate m/z
934.25904
Status
Active
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)
BFSYDSGBPJMJPN-UMQUMIMUSA-N
InChi (Click to copy)
InChI=1S/C39H50O26/c40-7-16-21(44)26(49)30(53)36(61-16)57-10-19-24(47)29(52)33(56)39(64-19)65-35-25(48)20-14(43)5-13(59-38-32(55)28(51)23(46)18(9-42)63-38)6-15(20)60-34(35)11-1-3-12(4-2-11)58-37-31(54)27(50)22(45)17(8-41)62-37/h1-6,16-19,21-24,26-33,36-47,49-56H,7-10H2/t16-,17-,18-,19-,21-,22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33-,36-,37-,38-,39+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=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](CO)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0060
PubChem CID
44258854

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 7
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 771.46
Topological Polar Surface Area 436.01
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 26
logP 0.29
Molar Refractivity 217.71

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Created at
-
Updated at
25th Nov 2021