Structure Database (LMSD)

Common Name
Polycerasoidol
Systematic Name
9-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnona-2E,6E-dienoic acid
Synonyms
LM ID
LMPR02020085
Formula
C22H30O4
Exact Mass
Calculate m/z
358.21441
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Quinones and hydroquinones [PR02]
Vitamin E [PR0202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Huberantha cerasoides (#235797)
Magnoliopsida (#3398)
Polycerasoidin and Polycerasoidol, Two New Prenylated Benzopyran Derivatives from Polyalthia cerasoides,
J Nat Prod, 1995

String Representations

InChiKey (Click to copy)
YBTAYKPEYLOHDQ-OKUILHSMSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-15(7-5-9-16(2)21(24)25)8-6-11-22(4)12-10-18-14-19(23)13-17(3)20(18)26-22/h8-9,13-14,23H,5-7,10-12H2,1-4H3,(H,24,25)/b15-8+,16-9+/t22-/m1/s1
SMILES (Click to copy)
C1(C)=CC(O)=CC2CC[C@](CC/C=C(\C)/CC/C=C(\C)/C(=O)O)(C)OC1=2

Other Databases

PubChem CID
155569680

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 2
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 372.86
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.61
Molar Refractivity 104.33

Admin

Created at
24th May 2022
Updated at
24th May 2022