Structure Database (LMSD)

Common Name
Panzhihuacycaside
Systematic Name
Synonyms
  • Vitexin 6''-O-Rhamnosyl-4'''-O-glucosyl-2'''-O-galactoside
LM ID
LMPK12110265
Formula
C39H50O24
Exact Mass
Calculate m/z
902.26921
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)
DJPJFBBMCXFLON-QNQFITGKSA-N
InChi (Click to copy)
InChI=1S/C39H50O24/c1-11-33(62-37-30(53)27(50)23(46)18(8-40)60-37)32(55)36(63-38-31(54)28(51)24(47)19(9-41)61-38)39(57-11)56-10-20-25(48)26(49)29(52)35(59-20)22-15(44)6-14(43)21-16(45)7-17(58-34(21)22)12-2-4-13(42)5-3-12/h2-7,11,18-20,23-33,35-44,46-55H,8-10H2,1H3/t11-,18+,19+,20+,23+,24-,25+,26-,27-,28-,29+,30+,31+,32+,33-,35-,36+,37-,38-,39+/m0/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](C)O3)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAACS0075
PubChem CID
44257721

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 7
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 753.88
Topological Polar Surface Area 406.55
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 24
logP 1.79
Molar Refractivity 213.43

Admin

Created at
-
Updated at
2nd Nov 2021