Structure Database (LMSD)

Common Name
Vitexin 2''-O-p-coumarate
Systematic Name
Synonyms
LM ID
LMPK12110227
Formula
C30H26O12
Exact Mass
Calculate m/z
578.14243
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)
FJGOEBQRHWKKJH-HORBVDEJSA-N
InChi (Click to copy)
InChI=1S/C30H26O12/c31-13-22-26(38)27(39)30(42-23(37)10-3-14-1-6-16(32)7-2-14)29(41-22)25-19(35)11-18(34)24-20(36)12-21(40-28(24)25)15-4-8-17(33)9-5-15/h1-12,22,26-27,29-35,38-39H,13H2/b10-3+/t22-,26-,27+,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)C=C(O)C2C(=O)C=C(C3C=CC(O)=CC=3)OC=21)C(/C=C/C1C=CC(O)=CC=1)=O

Other Databases

METABOLOMICS ID
FL3FAACS0034
PubChem CID
101422334

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 493.32
Topological Polar Surface Area 209.42
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 4.39
Molar Refractivity 149.29

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Created at
-
Updated at
15th Oct 2021