Structure Database (LMSD)

Common Name
Ginsenoyne D
Systematic Name
9,10-epoxy-4,6-heptadecadiyn-3-ol
Synonyms
  • 8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-ol
LM ID
LMFA05000663
Formula
C17H26O2
Exact Mass
Calculate m/z
262.19328
Sum Composition
FOH 17:5;O
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
Panax ginseng (#4054)
Magnoliopsida (#3398)
Antimicrobial polyacetylenes from Panax ginseng hairy root culture.,
Chem Pharm Bull (Tokyo), 2012
Pubmed ID: 22382419

String Representations

InChiKey (Click to copy)
WDZQEROINMBCOK-GTPINHCMSA-N
InChi (Click to copy)
InChI=1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h15-18H,3-7,10,13-14H2,1-2H3/t15-,16?,17?/m0/s1
SMILES (Click to copy)
CC[C@H](O)C#CC#CCC1OC1CCCCCCC

Other Databases

HMDB ID
HMDB0039358
PubChem CID
5317635

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 1
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 297.32
Topological Polar Surface Area 32.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.14
Molar Refractivity 80.04

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Created at
-
Updated at
3rd May 2022