Structure Database (LMSD)

Common Name
Molludistin 2''-O-xyloside
Systematic Name
Synonyms
LM ID
LMPK12110977
Formula
C26H28O13
Exact Mass
Calculate m/z
548.152995
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)
RIXCWIXCRFKZGU-JTJVFGPOSA-N
InChi (Click to copy)
InChI=1S/C26H28O13/c1-35-17-7-13(29)18-12(28)6-16(10-2-4-11(27)5-3-10)38-23(18)19(17)24-25(21(33)15(31)8-36-24)39-26-22(34)20(32)14(30)9-37-26/h2-7,14-15,20-22,24-27,29-34H,8-9H2,1H3/t14-,15+,20+,21+,22-,24+,25-,26+/m1/s1
SMILES (Click to copy)
C1(OC)=C([C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@@H](O)[C@@H](O)CO2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FCACS0008
PubChem CID
44258321

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 457.01
Topological Polar Surface Area 212.88
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.97
Molar Refractivity 135.81

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Created at
-
Updated at
27th Sep 2021