Structure Database (LMSD)

Systematic Name
3,7-Dihydroxy-8-methylflavone 7-rhamnosyl-(1->4)-rhamnosyl-(1->6)-glucoside
Synonyms
LM ID
LMPK12111599
Formula
C34H42O18
Exact Mass
Calculate m/z
738.237121
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)
UDZHNLJOZVPTSQ-ZWWLOSSQSA-N
InChi (Click to copy)
InChI=1S/C34H42O18/c1-12-18(35)21(38)25(42)33(47-12)52-28-13(2)48-32(27(44)24(28)41)46-11-17-20(37)22(39)26(43)34(50-17)49-16-10-9-15-19(36)23(40)29(14-7-5-4-6-8-14)51-30(15)31(16)45-3/h4-10,12-13,17-18,20-22,24-28,32-35,37-44H,11H2,1-3H3/t12-,13-,17+,18-,20+,21+,22-,24-,25+,26+,27+,28-,32+,33-,34+/m0/s1
SMILES (Click to copy)
C1C=CC=CC=1C1=C(O)C(=O)C2C=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](C)O4)O3)=C(OC)C=2O1

Other Databases

METABOLOMICS ID
FL5F39GS0002
PubChem CID
44258699

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 627.00
Topological Polar Surface Area 283.10
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 3.54
Molar Refractivity 181.25

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Created at
-
Updated at
23rd Dec 2021