Structure Database (LMSD)

Common Name
Vitexin 2''-O-(E)-ferulate
Systematic Name
Synonyms
LM ID
LMPK12110228
Formula
C31H28O13
Exact Mass
Calculate m/z
608.152995
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)
BWMUGBQOGNGHRB-IOUSBIGLSA-N
InChi (Click to copy)
InChI=1S/C31H28O13/c1-41-21-10-14(2-8-17(21)34)3-9-24(37)44-31-29(40)27(38)23(13-32)43-30(31)26-19(36)12-22-25(28(26)39)18(35)11-20(42-22)15-4-6-16(33)7-5-15/h2-12,23,27,29-34,36,38-40H,13H2,1H3/b9-3+/t23-,27-,29+,30+,31-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](OC(/C=C/C2C=CC(O)=C(OC)C=2)=O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FAACS0035
PubChem CID
102147858

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 519.41
Topological Polar Surface Area 218.65
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 4.40
Molar Refractivity 155.85

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Created at
-
Updated at
15th Oct 2021