Structure Database (LMSD)

Common Name
Luteolin 7-gentiobioside-4'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110682
Formula
C33H40O21
Exact Mass
Calculate m/z
772.206215
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)
QULQFSQMGIQIPK-PLFJQWQHSA-N
InChi (Click to copy)
InChI=1S/C33H40O21/c34-7-18-22(39)25(42)28(45)31(52-18)48-9-20-24(41)27(44)29(46)32(54-20)49-11-4-13(37)21-14(38)6-16(50-17(21)5-11)10-1-2-15(12(36)3-10)51-33-30(47)26(43)23(40)19(8-35)53-33/h1-6,18-20,22-37,39-47H,7-9H2/t18-,19-,20-,22-,23-,24-,25+,26+,27+,28-,29-,30-,31-,32-,33-/m1/s1
SMILES (Click to copy)
C1(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](CO)O3)O2)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C(O)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FACGS0047
PubChem CID
44258106

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 636.07
Topological Polar Surface Area 354.79
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 21
logP 1.10
Molar Refractivity 181.93

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Created at
-
Updated at
21st Sep 2021