Structure Database (LMSD)

Common Name
1-Hydroxydihydropanaxacol
Systematic Name
heptadeca-4,6-diyne-1,3,9,10-tetraol
Synonyms
LM ID
LMFA05000760
Formula
C17H28O4
Exact Mass
Calculate m/z
296.19876
Sum Composition
FOH 17:4;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Apium graveolens (#4045)
Magnoliopsida (#3398)
Antimicrobial polyacetylenes from Panax ginseng hairy root culture.,
Chem Pharm Bull (Tokyo), 2012
Pubmed ID: 22382419

String Representations

InChiKey (Click to copy)
LCIWMPLHPOZRFX-YJEKIOLLSA-N
InChi (Click to copy)
InChI=1S/C17H28O4/c1-2-3-4-5-8-11-16(20)17(21)12-9-6-7-10-15(19)13-14-18/h15-21H,2-5,8,11-14H2,1H3/t15?,16-,17-/m1/s1
SMILES (Click to copy)
C(O)CC(O)C#CC#CC[C@@H](O)[C@H](O)CCCCCCC

Other Databases

PubChem CID
56970106

Calculated Physicochemical Properties

Heavy Atoms 21
Rings
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 327.26
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 2.35
Molar Refractivity 85.29

Admin

Created at
3rd May 2022
Updated at
3rd May 2022