Structure Database (LMSD)

Common Name
Cucumerin B
Systematic Name
Synonyms
LM ID
LMPK12110192
Formula
C29H28O11
Exact Mass
Calculate m/z
552.163165
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)
AEQPLRPDNSGKQU-YHDBAIQYSA-N
InChi (Click to copy)
InChI=1S/C29H28O11/c1-12(13-2-6-15(31)7-3-13)20-24(35)22(29-27(38)26(37)23(34)19(11-30)40-29)25(36)21-17(33)10-18(39-28(20)21)14-4-8-16(32)9-5-14/h2-10,12,19,23,26-27,29-32,34-38H,11H2,1H3/t12?,19-,23-,26+,27-,29+/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=CC(=O)C2C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=C(C(C3C=CC(O)=CC=3)C)C=2O1

Other Databases

METABOLOMICS ID
FL3FAACC0001
PubChem CID
11146064

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 4
Rotatable Bonds 5
Van der Waals Molecular Volume 472.51
Topological Polar Surface Area 203.35
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 4.28
Molar Refractivity 143.90

Admin

Created at
-
Updated at
5th Nov 2021