Structure Database (LMSD)

Common Name
Vitexin 2''-p-hydroxybenzoate
Systematic Name
Synonyms
LM ID
LMPK12110225
Formula
C28H24O12
Exact Mass
Calculate m/z
552.12678
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)
UTRUFHLVSJSJBC-MNSCYGPMSA-N
InChi (Click to copy)
InChI=1S/C28H24O12/c29-11-20-23(35)24(36)27(40-28(37)13-3-7-15(31)8-4-13)26(39-20)22-17(33)9-16(32)21-18(34)10-19(38-25(21)22)12-1-5-14(30)6-2-12/h1-10,20,23-24,26-27,29-33,35-36H,11H2/t20-,23-,24+,26+,27-/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)C=C(O)C2C(=O)C=C(C3C=CC(O)=CC=3)OC=21)C(C1C=CC(O)=CC=1)=O

Other Databases

METABOLOMICS ID
FL3FAACS0032
PubChem CID
101939795

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 4
Rotatable Bonds 6
Van der Waals Molecular Volume 461.36
Topological Polar Surface Area 209.42
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 3.99
Molar Refractivity 139.58

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Created at
-
Updated at
15th Oct 2021