Structure Database (LMSD)

Common Name
Isoscutellarein 7-allosyl-(1->2)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111343
Formula
C27H30O16
Exact Mass
Calculate m/z
610.15339
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
PTKNECMMKRDZEG-XRWVYELWSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c28-7-15-18(33)21(36)23(38)26(41-15)43-25-22(37)19(34)16(8-29)42-27(25)40-14-6-12(32)17-11(31)5-13(39-24(17)20(14)35)9-1-3-10(30)4-2-9/h1-6,15-16,18-19,21-23,25-30,32-38H,7-8H2/t15-,16-,18-,19-,21-,22+,23-,25-,26+,27-/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](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(O)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FFAGS0004
PubChem CID
21120622

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 500.68
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 1.91
Molar Refractivity 146.15

Admin

Created at
-
Updated at
9th Jan 2022