Structure Database (LMSD)

Common Name
Kaempferol 7,4'-dimethyl ether 3-neohesperidoside
Systematic Name
Synonyms
LM ID
LMPK12112593
Formula
C29H34O15
Exact Mass
Calculate m/z
622.189775
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)
JIKPQXBHZBMAEG-BVCXJCEXSA-N
InChi (Click to copy)
InChI=1S/C29H34O15/c1-11-19(32)22(35)24(37)28(40-11)44-27-23(36)20(33)17(10-30)42-29(27)43-26-21(34)18-15(31)8-14(39-3)9-16(18)41-25(26)12-4-6-13(38-2)7-5-12/h4-9,11,17,19-20,22-24,27-33,35-37H,10H2,1-3H3/t11-,17+,19-,20+,22+,23-,24+,27+,28-,29-/m0/s1
SMILES (Click to copy)
C1C=C(OC)C=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FCBGS0001
PubChem CID
44259573

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 526.49
Topological Polar Surface Area 231.34
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 3.26
Molar Refractivity 154.02

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Created at
-
Updated at
26th Oct 2021