Structure Database (LMSD)

Common Name
Kaempferide 5-glucoside-7-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12110555
Formula
C28H30O17
Exact Mass
Calculate m/z
638.148305
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)
FBOLUQCMQZDDDO-ZFUZCUQGSA-N
InChi (Click to copy)
InChI=1S/C28H30O17/c1-40-10-4-2-9(3-5-10)24-20(34)17(31)15-12(42-24)6-11(41-27-23(37)19(33)21(35)25(45-27)26(38)39)7-13(15)43-28-22(36)18(32)16(30)14(8-29)44-28/h2-7,14,16,18-19,21-23,25,27-30,32-37H,8H2,1H3,(H,38,39)/t14-,16-,18+,19+,21+,22-,23-,25+,27-,28-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=CC(OC)=CC=3)=C(O)C(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL5FABGS0008
PubChem CID
102158563

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 524.13
Topological Polar Surface Area 279.64
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 1.67
Molar Refractivity 151.20

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Created at
-
Updated at
4th Nov 2021