Structure Database (LMSD)

Common Name
6-Hydroxytricetin 6,7,3',5'-tetramethyl eter 5-robinobioside
Systematic Name
Synonyms
LM ID
LMPK12111264
Formula
C31H38O17
Exact Mass
Calculate m/z
682.210905
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)
OGSQJZZYZNAPHL-UYXJFQABSA-N
InChi (Click to copy)
InChI=1S/C31H38O17/c1-11-21(33)24(36)26(38)30(45-11)44-10-19-23(35)25(37)27(39)31(47-19)48-29-20-13(32)8-14(46-15(20)9-18(42-4)28(29)43-5)12-6-16(40-2)22(34)17(7-12)41-3/h6-9,11,19,21,23-27,30-31,33-39H,10H2,1-5H3/t11-,19+,21-,23-,24+,25-,26+,27+,30+,31-/m0/s1
SMILES (Click to copy)
C1C(OC)=C(O)C(OC)=CC=1C1=CC(=O)C2C(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](C)O4)O3)=C(OC)C(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FEGGS0005
PubChem CID
102277923

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 578.67
Topological Polar Surface Area 249.80
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 17
logP 3.28
Molar Refractivity 167.13

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Created at
-
Updated at
11th Nov 2021