Structure Database (LMSD)

Common Name
Isoorientin 2''-O-gallate
Systematic Name
Synonyms
LM ID
LMPK12110524
Formula
C28H24O15
Exact Mass
Calculate m/z
600.111525
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)
KSIULUAZHQTOJC-NSSNTOQXSA-N
InChi (Click to copy)
InChI=1S/C28H24O15/c29-8-19-23(37)25(39)27(43-28(40)10-4-15(34)22(36)16(35)5-10)26(42-19)21-14(33)7-18-20(24(21)38)13(32)6-17(41-18)9-1-2-11(30)12(31)3-9/h1-7,19,23,25-27,29-31,33-39H,8H2/t19-,23-,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1C(O)=C(O)C(O)=CC=1C(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

Other Databases

METABOLOMICS ID
FL3FACCS0056
PubChem CID
11146416

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 4
Rotatable Bonds 6
Van der Waals Molecular Volume 487.73
Topological Polar Surface Area 270.11
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 3.11
Molar Refractivity 144.58

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Created at
-
Updated at
3rd Nov 2021