Structure Database (LMSD)

Common Name
Scutellarein 7,4'-dimethyl ether 6-sophoroside
Systematic Name
Synonyms
LM ID
LMPK12111121
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)
VGZFCHMXWHSPFV-RAVGKMCFSA-N
InChi (Click to copy)
InChI=1S/C29H32O17/c1-40-11-5-3-10(4-6-11)13-7-12(31)17-14(42-13)8-15(41-2)24(19(17)33)44-29-26(22(36)21(35)25(45-29)27(38)39)46-28-23(37)20(34)18(32)16(9-30)43-28/h3-8,16,18,20-23,25-26,28-30,32-37H,9H2,1-2H3,(H,38,39)/t16-,18-,20+,21+,22+,23-,25+,26-,28+,29-/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O1

Other Databases

METABOLOMICS ID
FL3FEAGS0017
PubChem CID
44258435

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 268.64
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 2.33
Molar Refractivity 155.99

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Created at
-
Updated at
10th Dec 2021