Structure Database (LMSD)

Common Name
Kaempferide 3,7-dirhamnoside
Systematic Name
Synonyms
LM ID
LMPK12110554
Formula
C28H32O14
Exact Mass
Calculate m/z
592.17921
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)
YJFHLDPUBWHTMO-OTRCQNDTSA-N
InChi (Click to copy)
InChI=1S/C28H32O14/c1-10-18(30)21(33)23(35)27(38-10)40-14-8-15(29)17-16(9-14)41-25(12-4-6-13(37-3)7-5-12)26(20(17)32)42-28-24(36)22(34)19(31)11(2)39-28/h4-11,18-19,21-24,27-31,33-36H,1-3H3/t10-,11-,18-,19-,21+,22+,23+,24+,27-,28-/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(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FABGS0007
PubChem CID
101428222

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 500.40
Topological Polar Surface Area 222.11
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 3.35
Molar Refractivity 147.33

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Created at
-
Updated at
1st Dec 2021