Structure Database (LMSD)

Common Name
Isomargaritene
Systematic Name
Synonyms
LM ID
LMPK12110435
Formula
C28H32O14
Exact Mass
Calculate m/z
592.17921
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)
JIKPWRRUSIBFLE-KVQGGKNTSA-N
InChi (Click to copy)
InChI=1S/C28H32O14/c1-10-20(32)23(35)25(37)28(39-10)42-27-24(36)21(33)17(9-29)41-26(27)19-14(31)8-16-18(22(19)34)13(30)7-15(40-16)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-21,23-29,31-37H,9H2,1-2H3/t10-,17+,20-,21+,23+,24-,25+,26-,27+,28-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(OC)=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](C)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FABCS0004
PubChem CID
101675233

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 500.40
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 3.01
Molar Refractivity 146.95

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Created at
-
Updated at
21st Dec 2021