Structure Database (LMSD)

Common Name
Isoscutellarein 4'-methyl ether 7-(6'''-acetylallosyl)(1->2)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111347
Formula
Exact Mass
Calculate m/z
666.179605
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
NXDNDRJNQJPXGJ-VNXFZGFBSA-N
InChi (Click to copy)
InChI=1S/C30H34O17/c1-11(32)42-10-19-22(36)24(38)26(40)29(46-19)47-28-25(39)21(35)18(9-31)45-30(28)44-17-8-15(34)20-14(33)7-16(43-27(20)23(17)37)12-3-5-13(41-2)6-4-12/h3-8,18-19,21-22,24-26,28-31,34-40H,9-10H2,1-2H3/t18-,19-,21-,22-,24-,25+,26-,28-,29+,30-/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(C)=O)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(O)C2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 558.73
Topological Polar Surface Area 268.64
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 2.79
Molar Refractivity 160.59

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Created at
-
Updated at
9th Jan 2022