Structure Database (LMSD)

Common Name
Isorhapontin
Systematic Name
Synonyms
LM ID
LMPK13090010
Formula
C21H24O9
Exact Mass
Calculate m/z
420.142035
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Diphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Picea sitchensis (#3332)
Pinopsida (#58019)
Astringin and isorhapontin distribution in Sitka spruce trees,
Phytochemistry, 1991

String Representations

InChiKey (Click to copy)
KLPUXMNQDCUPNO-DXKBKAGUSA-N
InChi (Click to copy)
InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1=C(O)C=C(/C=C/C2=CC(OC)=C(O)C=C2)C=C1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

KEGG ID
C10266
CHEBI ID
6053
PubChem CID
5281716

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 373.61
Topological Polar Surface Area 151.14
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 2.17
Molar Refractivity 109.14

Admin

Created at
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Updated at
5th Feb 2022