Structure Database (LMSD)

Common Name
Embigenin 2''-(2'''-acetylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12111025
Formula
C31H36O15
Exact Mass
Calculate m/z
648.205425
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)
ZSQIFROPCHIGKD-NGCQGUMXSA-N
InChi (Click to copy)
InChI=1S/C31H36O15/c1-12-23(35)26(38)30(43-13(2)33)31(42-12)46-29-27(39)24(36)20(11-32)45-28(29)22-18(41-4)10-19-21(25(22)37)16(34)9-17(44-19)14-5-7-15(40-3)8-6-14/h5-10,12,20,23-24,26-32,35-39H,11H2,1-4H3/t12-,20-,23+,24-,26-,27+,28+,29-,30-,31+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O[C@H]2[C@H](OC(=O)C)[C@H](O)[C@@H](O)[C@@H](C)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FCBCS0007
PubChem CID
44258366

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 558.45
Topological Polar Surface Area 228.18
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 15
logP 3.88
Molar Refractivity 161.38

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Created at
-
Updated at
6th Jan 2022