Structure Database (LMSD)

Common Name
Vitexin 4''-O-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12110250
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
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)
LUZRSTVVUSDPJJ-AJBLTQJGSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-9-19(33)20(34)23(37)27(38-9)41-24-16(8-28)40-26(22(36)21(24)35)18-13(31)6-12(30)17-14(32)7-15(39-25(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-24,26-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22+,23+,24+,26-,27-/m0/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](CO)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAACS0057
PubChem CID
44257706

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 244.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 2.71
Molar Refractivity 142.06

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Created at
-
Updated at
15th Oct 2021