Structure Database (LMSD)

Systematic Name
3,5,6,7,8,4'-Hexahydroxy-3'-methoxyflavone 3-rhamnosyl-(1->4)-rhamnosyl-(1->6)-glucoside
Synonyms
LM ID
LMPK12113324
Formula
C34H42O22
Exact Mass
Calculate m/z
802.21678
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)
OQUUNYOYXYBINW-QZEVNJRJSA-N
InChi (Click to copy)
InChI=1S/C34H42O22/c1-8-15(36)19(40)25(46)33(51-8)55-28-9(2)52-32(27(48)24(28)45)50-7-13-16(37)20(41)26(47)34(53-13)56-31-18(39)14-17(38)21(42)22(43)23(44)30(14)54-29(31)10-4-5-11(35)12(6-10)49-3/h4-6,8-9,13,15-16,19-20,24-28,32-38,40-48H,7H2,1-3H3/t8-,9-,13+,15-,16+,19+,20-,24-,25+,26+,27+,28-,32+,33-,34-/m0/s1
SMILES (Click to copy)
C1C(OC)=C(O)C=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@H](C)O3)O2)C(=O)C2C(O)=C(O)C(O)=C(O)C=2O1

Other Databases

METABOLOMICS ID
FL5FGCGS0002
PubChem CID
44260063

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 662.16
Topological Polar Surface Area 364.02
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 22
logP 2.36
Molar Refractivity 187.91

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Created at
-
Updated at
23rd Sep 2021