Structure Database (LMSD)

Common Name
Isoorientin 4'-O-glucoside 2''-O-(E)-ferulate
Systematic Name
Synonyms
LM ID
LMPK12110626
Formula
C37H38O19
Exact Mass
Calculate m/z
786.200735
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)
ANBZFYYSBLEBRA-PZTWNTRFSA-N
InChi (Click to copy)
InChI=1S/C37H38O19/c1-51-22-8-14(2-5-16(22)40)3-7-26(44)56-36-33(49)30(46)24(12-38)53-35(36)28-19(43)11-23-27(31(28)47)18(42)10-21(52-23)15-4-6-20(17(41)9-15)54-37-34(50)32(48)29(45)25(13-39)55-37/h2-11,24-25,29-30,32-41,43,45-50H,12-13H2,1H3/b7-3+/t24-,25-,29-,30-,32+,33+,34-,35+,36-,37-/m1/s1
SMILES (Click to copy)
C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1C1=C(O)C2C(=O)C=C(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C(O)C=3)OC=2C=C1O)(/C=C/C1C=CC(O)=C(OC)C=1)=O

Other Databases

METABOLOMICS ID
FL3FACDS0018
PubChem CID
44258050

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