Structure Database (LMSD)

Systematic Name
5,7-Dihydroxy-8-3',4',5'-tetramethoxyflavone 5-O-rhamnoside-6-C-glucoside
Synonyms
LM ID
LMPK12111407
Formula
Exact Mass
Calculate m/z
682.210906
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
UQHLTUQPRGENNU-YXEXPDDHSA-N
InChi (Click to copy)
InChI=1S/C31H38O17/c1-10-19(34)22(37)25(40)31(45-10)48-27-17-12(33)8-13(11-6-14(41-2)26(43-4)15(7-11)42-3)46-29(17)30(44-5)21(36)18(27)28-24(39)23(38)20(35)16(9-32)47-28/h6-8,10,16,19-20,22-25,28,31-32,34-40H,9H2,1-5H3/t10-,16+,19-,20+,22+,23-,24+,25+,28-,31-/m0/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(OC)C(OC)=C(OC)C=3)=CC(=O)C=2C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 578.67
Topological Polar Surface Area 260.80
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 2.68
Molar Refractivity 166.70

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Created at
-
Updated at
23rd Dec 2021