Structure Database (LMSD)

Common Name
Scutellarein 7-glucuronide-6-ferulate
Systematic Name
Synonyms
LM ID
LMPK12111104
Formula
C31H26O15
Exact Mass
Calculate m/z
638.127175
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)
XXRCMNSCVDUMPU-GIFPAMAMSA-N
InChi (Click to copy)
InChI=1S/C31H26O15/c1-42-19-10-13(2-8-16(19)33)3-9-22(35)45-28-21(44-31-27(39)25(37)26(38)29(46-31)30(40)41)12-20-23(24(28)36)17(34)11-18(43-20)14-4-6-15(32)7-5-14/h2-12,25-27,29,31-33,36-39H,1H3,(H,40,41)/b9-3+/t25-,26-,27+,29-,31+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1OC(/C=C/C1C=C(OC)C(O)=CC=1)=O

Other Databases

METABOLOMICS ID
FL3FEAGN0001
PubChem CID
102158530

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 534.35
Topological Polar Surface Area 244.95
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 3.81
Molar Refractivity 158.19

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Created at
-
Updated at
21st Nov 2021