Structure Database (LMSD)

Common Name
Isoorientin 7-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12110533
Formula
C21H20O14S
Exact Mass
Calculate m/z
528.057382
Status
Active
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)
RLTXSQQJZFIITR-VJXVFPJBSA-N
InChi (Click to copy)
InChI=1S/C21H20O14S/c22-6-14-17(26)19(28)20(29)21(34-14)16-13(35-36(30,31)32)5-12-15(18(16)27)10(25)4-11(33-12)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-29H,6H2,(H,30,31,32)/t14-,17-,19+,20-,21+/m1/s1
SMILES (Click to copy)
O(C1=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)S(=O)(O)=O

Other Databases

METABOLOMICS ID
FL3FACCSS002
PubChem CID
44257970

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 410.17
Topological Polar Surface Area 246.72
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.85
Molar Refractivity 120.36

Admin

Created at
-
Updated at
30th Sep 2021