Structure Database (LMSD)

Common Name
Linoside A
Systematic Name
Synonyms
LM ID
LMPK12111060
Formula
C32H38O16
Exact Mass
Calculate m/z
678.21599
Status
Curated
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)
QRFPSEZAOACTEJ-MYFGHTEQSA-N
InChi (Click to copy)
InChI=1S/C32H38O16/c1-12-24(35)27(38)29(40)32(45-12)48-31-28(39)25(36)21(11-44-13(2)33)47-30(31)23-19(43-5)10-20-22(26(23)37)15(34)9-17(46-20)14-6-7-16(41-3)18(8-14)42-4/h6-10,12,21,24-25,27-32,35-40H,11H2,1-5H3/t12-,21+,24-,25+,27+,28-,29+,30-,31+,32-/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=C(OC)C=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](C)O2)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O1

Other Databases

METABOLOMICS ID
FL3FCFCS0003
PubChem CID
102276650

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 584.54
Topological Polar Surface Area 237.41
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 16
logP 3.89
Molar Refractivity 167.94

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Created at
-
Updated at
30th Nov 2021