Structure Database (LMSD)

Common Name
Luteolin 3'-methyl ether 7-sophorotrioside
Systematic Name
Synonyms
LM ID
LMPK12110783
Formula
C34H42O21
Exact Mass
Calculate m/z
786.221865
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)
RTUQRPMCWAPPGZ-MDJGWLLISA-N
InChi (Click to copy)
InChI=1S/C34H42O21/c1-48-17-4-11(2-3-13(17)38)16-7-15(40)22-14(39)5-12(6-18(22)50-16)49-33-30(27(45)24(42)20(9-36)52-33)55-34-31(28(46)25(43)21(10-37)53-34)54-32-29(47)26(44)23(41)19(8-35)51-32/h2-7,19-21,23-39,41-47H,8-10H2,1H3/t19-,20-,21-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34+/m1/s1
SMILES (Click to copy)
O(C1=CC2OC(C3=CC=C(O)C(OC)=C3)=CC(=O)C=2C(O)=C1)[C@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FADGS0017
PubChem CID
44258199

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 653.37
Topological Polar Surface Area 343.79
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 21
logP 1.76
Molar Refractivity 186.72

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Created at
-
Updated at
10th Dec 2021