Structure Database (LMSD)

Common Name
Palodulcin B
Systematic Name
Synonyms
LM ID
LMPK12140064
Formula
C21H22O10
Exact Mass
Calculate m/z
434.1213
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LCNHZAAYBQWOCS-QSKLSLQMSA-N
InChi (Click to copy)
InChI=1S/C21H22O10/c22-7-15-17(27)18(28)19(29)21(31-15)16-11(24)4-2-9-12(25)6-14(30-20(9)16)8-1-3-10(23)13(26)5-8/h1-5,14-15,17-19,21-24,26-29H,6-7H2/t14-,15+,17-,18-,19+,21-/m0/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)C2O[C@H](C3C=C(O)C(O)=CC=3)CC(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL2F1CCS0001
PubChem CID
42607820

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 370.04
Topological Polar Surface Area 181.28
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 1.46
Molar Refractivity 105.45

Admin

Created at
-
Updated at
13th Apr 2022