Structure Database (LMSD)

Common Name
Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside
Systematic Name
Synonyms
LM ID
LMPK12110634
Formula
C37H38O19
Exact Mass
Calculate m/z
786.200735
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)
CRZJAZVDNXUPOH-GUYJOIMPSA-N
InChi (Click to copy)
InChI=1S/C37H38O19/c1-51-21-8-14(2-5-17(21)40)3-7-26(43)52-13-25-30(45)33(48)35(50)37(56-25)55-23-11-22-27(19(42)10-20(53-22)15-4-6-16(39)18(41)9-15)31(46)28(23)36-34(49)32(47)29(44)24(12-38)54-36/h2-11,24-25,29-30,32-41,44-50H,12-13H2,1H3/b7-3+/t24-,25-,29-,30-,32+,33+,34-,35-,36+,37-/m1/s1
SMILES (Click to copy)
O=C(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC2=CC3OC(C4C=CC(O)=C(O)C=4)=CC(=O)C=3C(O)=C2[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O1)/C=C/C1C=CC(O)=C(OC)C=1

Other Databases

METABOLOMICS ID
FL3FACDS0026
PubChem CID
101227526

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 663.59
Topological Polar Surface Area 320.10
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 3.30
Molar Refractivity 193.29

Admin

Created at
-
Updated at
3rd Nov 2021