Structure Database (LMSD)

Common Name
Scutellarein 4'-methyl ether 7-(2'',6''-diacetylalloside)
Systematic Name
Synonyms
LM ID
LMPK12111136
Formula
C26H26O13
Exact Mass
Calculate m/z
546.137345
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)
LINLUWJKEOALAC-NQVWPQTFSA-N
InChi (Click to copy)
InChI=1S/C26H26O13/c1-11(27)35-10-19-22(31)24(33)25(36-12(2)28)26(39-19)38-18-9-17-20(23(32)21(18)30)15(29)8-16(37-17)13-4-6-14(34-3)7-5-13/h4-9,19,22,24-26,30-33H,10H2,1-3H3/t19-,22-,24-,25-,26-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](OC(=O)C)[C@H](O)[C@H](O)[C@@H](COC(=O)C)O2)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL3FEAGS0032
PubChem CID
44258450

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 464.09
Topological Polar Surface Area 193.49
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 13
logP 3.82
Molar Refractivity 134.45

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Created at
-
Updated at
4th Jan 2022