Structure Database (LMSD)

Common Name
Spinosin 6'''-(E)-p-coumarate
Systematic Name
Synonyms
  • Swertisin 6'''-O-p-coumaroyl 2''-O-glucoside
LM ID
LMPK12110992
Formula
C37H38O17
Exact Mass
Calculate m/z
754.210905
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)
GIFDFLYIKYFTAD-KZOQXDEYSA-N
InChi (Click to copy)
InChI=1S/C37H38O17/c1-49-22-13-23-27(20(41)12-21(51-23)17-5-9-19(40)10-6-17)31(45)28(22)35-36(33(47)29(43)24(14-38)52-35)54-37-34(48)32(46)30(44)25(53-37)15-50-26(42)11-4-16-2-7-18(39)8-3-16/h2-13,24-25,29-30,32-40,43-48H,14-15H2,1H3/b11-4+/t24-,25-,29-,30-,32+,33+,34-,35+,36-,37+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C3C=CC(O)=CC=3)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FCACS0023
PubChem CID
101616451

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 646.01
Topological Polar Surface Area 279.64
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 4.24
Molar Refractivity 189.87

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Created at
-
Updated at
29th Nov 2021