Structure Database (LMSD)

OH HO OH O HO O HO OH
Common Name
Calyxin B
Systematic Name
Synonyms
LM ID
LMPK12120293
Formula
C35H34O8
Exact Mass
Calculate m/z
582.22537
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
DHYXVFFHVYUZJU-FCQYSSJYSA-N
InChi (Click to copy)
InChI=1S/C35H34O8/c1-43-32-21-31(41)33(35(42)34(32)30(40)20-10-23-8-16-27(38)17-9-23)29(24-11-18-28(39)19-12-24)4-2-3-25(36)13-5-22-6-14-26(37)15-7-22/h2,4,6-12,14-21,25,29,36-39,41-42H,3,5,13H2,1H3/b4-2+,20-10+/t25?,29-/m0/s1
SMILES (Click to copy)
C1([C@H](C2C=CC(O)=CC=2)/C=C/CC(O)CCC2C=CC(O)=CC=2)C(O)=C(C(=O)/C=C/C2C=CC(O)=CC=2)C(OC)=CC=1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL1CBANC0002
PubChem CID
42607624

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 4
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 551.74
Topological Polar Surface Area 147.68
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 6.48
Molar Refractivity 164.45

Admin

Created at
-
Updated at
-