Structure Database (LMSD)

Common Name
Isoorientin 2''-O-(E)-p-coumarate
Systematic Name
Synonyms
LM ID
LMPK12110503
Formula
C30H26O13
Exact Mass
Calculate m/z
594.137345
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)
QOUGAWSKIQDRKY-IBHHXLGYSA-N
InChi (Click to copy)
InChI=1S/C30H26O13/c31-12-22-26(38)28(40)30(43-23(37)8-3-13-1-5-15(32)6-2-13)29(42-22)25-19(36)11-21-24(27(25)39)18(35)10-20(41-21)14-4-7-16(33)17(34)9-14/h1-11,22,26,28-34,36,38-40H,12H2/b8-3+/t22-,26-,28+,29+,30-/m1/s1
SMILES (Click to copy)
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(O)C=3)OC=2C=C1O)C(/C=C/C1C=CC(O)=CC=1)=O

Other Databases

METABOLOMICS ID
FL3FACCS0035
PubChem CID
101429565

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 502.11
Topological Polar Surface Area 229.65
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 4.10
Molar Refractivity 150.96

Admin

Created at
-
Updated at
3rd Nov 2021