Structure Database (LMSD)

Common Name
Primflaside
Systematic Name
Synonyms
LM ID
LMPK12112205
Formula
C31H36O20
Exact Mass
Calculate m/z
728.18
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/
Primula turkestanica (#486447)
Magnoliopsida (#3398)
The structure of primflaside,
Chem Nat Comp, 1972

String Representations

InChiKey (Click to copy)
AYMOCTZRRTZPKB-GORCLCQASA-N
InChi (Click to copy)
InChI=1S/C31H36O20/c32-6-16-20(40)28(51-29-23(43)19(39)14(38)8-45-29)31(47-16)49-26-17(7-33)48-30(24(44)22(26)42)50-27-21(41)18-13(37)4-10(34)5-15(18)46-25(27)9-1-2-11(35)12(36)3-9/h1-5,14,16-17,19-20,22-24,26,28-40,42-44H,6-8H2/t14-,16-,17+,19-,20-,22+,23+,24+,26+,28+,29-,30-,31-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)CO5)[C@@H](O)[C@H](CO)O4)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0040
PubChem CID
44259249

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 592.68
Topological Polar Surface Area 334.56
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 1.87
Molar Refractivity 170.46

Admin

Created at
-
Updated at
5th Jan 2022