Structure Database (LMSD)

Common Name
Luteolin 7-(6'''-acetylallosyl-(1->2)-glucoside)
Systematic Name
Synonyms
LM ID
LMPK12110692
Formula
C29H32O17
Exact Mass
Calculate m/z
652.163955
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)
SDLRUUXTNVUGJL-FBBDFSIJSA-N
InChi (Click to copy)
InChI=1S/C29H32O17/c1-10(31)41-9-20-23(37)24(38)26(40)28(45-20)46-27-25(39)22(36)19(8-30)44-29(27)42-12-5-15(34)21-16(35)7-17(43-18(21)6-12)11-2-3-13(32)14(33)4-11/h2-7,19-20,22-30,32-34,36-40H,8-9H2,1H3/t19-,20-,22-,23-,24-,25+,26-,27-,28+,29-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)[C@@H](COC(=O)C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FACGS0057
PubChem CID
102470814

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 541.43
Topological Polar Surface Area 279.64
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 2.48
Molar Refractivity 155.70

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Created at
-
Updated at
4th Jan 2022