Structure Database (LMSD)

Common Name
Dihydropanaxacol
Systematic Name
heptadeca-4,6-diyne-3,9,10-triol
Synonyms
LM ID
LMFA05000651
Formula
C17H28O3
Exact Mass
Calculate m/z
280.203845
Sum Composition
FOH 17:4;O2
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)
ZEWGSHDZCDJZJF-GVDBMIGSSA-N
InChi (Click to copy)
InChI=1S/C17H28O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h15-20H,3-7,10,13-14H2,1-2H3/t15-,16+,17+/m0/s1
SMILES (Click to copy)
CC[C@H](O)C#CC#CC[C@@H](O)[C@H](O)CCCCCCC

Other Databases

HMDB ID
HMDB0032675
CHEBI ID
173997
PubChem CID
130309

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 318.47
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 3.10
Molar Refractivity 83.39

Admin

Created at
-
Updated at
3rd May 2022