Structure Database (LMSD)

Common Name
Panaxydol chlorohydrine
Systematic Name
10-chloro-heptadeca-1-en-4,6-diyn-3,9-diol
Synonyms
LM ID
LMFA05000037
Formula
C17H25O2Cl
Exact Mass
Calculate m/z
296.154308
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

String Representations

InChiKey (Click to copy)
PBNFQEYKZLUTLH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H25ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h4,15-17,19-20H,2-3,5-7,10,13-14H2,1H3
SMILES (Click to copy)
C(O)(C=C)C#CC#CCC(O)C(Cl)CCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Panax ginseng (#4054)
Magnoliopsida (#3398)
[Acetylpanaxydol and panaxydolchlorohydrin, two new polyenes from Korean ginseng with cytotoxic activity against L1210 cells].,
Arch Pharm (Weinheim), 1989
Pubmed ID: 2751411

Other Databases

HMDB ID
HMDB0039534
CHEBI ID
177738
PubChem CID
130664

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 322.25
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 4.12
Molar Refractivity 86.93

Admin

Created at
-
Updated at
11th Dec 2023