Structure Database (LMSD)

Common Name
Isoorientin 2''-p-hydroxybenzoate
Systematic Name
Synonyms
LM ID
LMPK12110502
Formula
C28H24O13
Exact Mass
Calculate m/z
568.121695
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)
CMHUXCFQCMZVCA-ZXZUCKGRSA-N
InChi (Click to copy)
InChI=1S/C28H24O13/c29-10-20-23(35)25(37)27(41-28(38)11-1-4-13(30)5-2-11)26(40-20)22-17(34)9-19-21(24(22)36)16(33)8-18(39-19)12-3-6-14(31)15(32)7-12/h1-9,20,23,25-27,29-32,34-37H,10H2/t20-,23-,25+,26+,27-/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(O)C=3)OC=2C=C1O)(=O)C1C=CC(O)=CC=1

Other Databases

METABOLOMICS ID
FL3FACCS0034
PubChem CID
44257939

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 4
Rotatable Bonds 6
Van der Waals Molecular Volume 470.15
Topological Polar Surface Area 229.65
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 3.70
Molar Refractivity 141.25

Admin

Created at
-
Updated at
3rd Nov 2021