Structure Database (LMSD)

Common Name
Neoschaftoside
Systematic Name
Synonyms
LM ID
LMPK12110244
Formula
C26H28O14
Exact Mass
Calculate m/z
564.14791
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)
MMDUKUSNQNWVET-LQYCTPBQSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1
SMILES (Click to copy)
C1(O)=C([C@@H]2[C@H](O)[C@@H](O)[C@@H](O)CO2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

KEGG ID
C10110
CHEBI ID
7513
METABOLOMICS ID
FL3FAACS0051
PubChem CID
442619

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 465.80
Topological Polar Surface Area 255.11
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 14
logP 1.72
Molar Refractivity 137.02

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Created at
-
Updated at
22nd Dec 2021