Structure Database (LMSD)

Common Name
Kaempferol 3-(2'',3''-diacetyl-4''-p-coumarylrhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111893
Formula
C34H30O14
Exact Mass
Calculate m/z
662.16356
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)
NEYRFFHYUHAXKD-RSSPVACASA-N
InChi (Click to copy)
InChI=1S/C34H30O14/c1-16-29(47-26(41)13-6-19-4-9-21(37)10-5-19)32(44-17(2)35)33(45-18(3)36)34(43-16)48-31-28(42)27-24(40)14-23(39)15-25(27)46-30(31)20-7-11-22(38)12-8-20/h4-16,29,32-34,37-40H,1-3H3/b13-6+/t16-,29-,32+,33+,34-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(/C=C/C4C=CC(O)=CC=4)=O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGS0057
PubChem CID
14630679

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 574.82
Topological Polar Surface Area 210.56
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 14
logP 6.23
Molar Refractivity 168.67

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Created at
-
Updated at
7th Jan 2022