Structure Database (LMSD)

Common Name
Sexangularetin 3-rutinoside-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12113113
Formula
C34H42O21
Exact Mass
Calculate m/z
786.221865
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)
ULKXVGKKZFALCW-RNZOSBSJSA-N
InChi (Click to copy)
InChI=1S/C34H42O21/c1-10-18(38)22(42)25(45)32(50-10)49-9-16-20(40)24(44)27(47)34(53-16)55-31-21(41)17-13(37)7-14(51-33-26(46)23(43)19(39)15(8-35)52-33)29(48-2)30(17)54-28(31)11-3-5-12(36)6-4-11/h3-7,10,15-16,18-20,22-27,32-40,42-47H,8-9H2,1-2H3/t10-,15+,16+,18-,19+,20+,22+,23-,24-,25+,26+,27+,32+,33+,34-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(OC)C2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGL0010
PubChem CID
44259929

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 653.37
Topological Polar Surface Area 343.79
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 21
logP 1.85
Molar Refractivity 186.58

Admin

Created at
-
Updated at
24th Sep 2021