Structure Database (LMSD)

Common Name
2''-O-Vanilloylvitexin
Systematic Name
Synonyms
LM ID
LMPK12110257
Formula
C29H26O13
Exact Mass
Calculate m/z
582.137345
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
QMQSMTIVSXVODH-AHKXSMEFSA-N
InChi (Click to copy)
InChI=1S/C29H26O13/c1-39-20-8-13(4-7-15(20)32)29(38)42-28-25(37)24(36)21(11-30)41-27(28)23-17(34)9-16(33)22-18(35)10-19(40-26(22)23)12-2-5-14(31)6-3-12/h2-10,21,24-25,27-28,30-34,36-37H,11H2,1H3/t21-,24+,25-,27+,28-/m1/s1
SMILES (Click to copy)
C1([C@H]2[C@H](OC(C3C=CC(O)=C(OC)C=3)=O)[C@H](O)[C@@H](O)[C@@H](CO)O2)C(O)=CC(O)=C2C(=O)C=C(C3C=CC(O)=CC=3)OC=12

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL3FAACS0064
PubChem CID
44257713

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 487.45
Topological Polar Surface Area 218.65
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 4.00
Molar Refractivity 146.14

Admin

Created at
-
Updated at
15th Dec 2021