Structure Database (LMSD)

Systematic Name
7,3',4'-Trihydroxy-6-methoxyflavone 7-rhamnoside-3'-xyloside
Synonyms
LM ID
LMPK12110063
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
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)
PLNUUODLQOOCGG-JKFSHNBWSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-10-21(31)23(33)25(35)27(38-10)41-20-8-17-12(6-19(20)36-2)14(29)7-16(39-17)11-3-4-13(28)18(5-11)40-26-24(34)22(32)15(30)9-37-26/h3-8,10,15,21-28,30-35H,9H2,1-2H3/t10-,15+,21-,22-,23+,24+,25+,26-,27-/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=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)C(O)=CC=3)=CC(=O)C=2C=C1OC

Other Databases

METABOLOMICS ID
FL3F2CGS0001
PubChem CID
101422761

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 222.11
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.96
Molar Refractivity 142.71

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Created at
-
Updated at
27th Sep 2021