GOLM METABOLOME DATABASE

- home
- search
- ms analysis
  - library search
  - prediction
- GoBioSpace
- blog
- thanks to
- publications
- imprint
- privacy policy
- contact
- help

The GMD web site use latest HTML5 features! This message indicates backward compatibility problems in GMD's mass spectra, chemical compound structure and metabolite profile visualizations. As your browser does not support the HTML5 <canvas> element, please consider to upgrade to a HTML5 ready web browser, including Microsoft Internet Explorer, Mozilla Firefox, Apple Safari, Google Chrome and Opera, to fully enjoy GMD's functionalities!

Details of Heptane, n-

rotate: click+drag; translate: alt+click+drag; zoom: mousewheel; save: mol

Role	Analyte
name	Heptane, n-
MPIMP ID	A000423
isotopomer	ambient
formula	C7H16
molecular mass	100.202
monoisotopic mass	100.12520
InChI	InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
InChIKey	IMNFDUFMRHMDMM-UHFFFAOYSA-N
substructure TMS	0
substructure TBS	0
substructure H3ON	0
substructure CH3O	0
retention index (VAR5 method, n-alkanes C10–C36)
application/atom+xml	http://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Analyte(guid%270b6adf63-5fa0-48f8-a722-5b3a5a9f487b%27)

Synonyms of Heptane, n-

property	value
CAS	142-82-5
ChemSpider ID	8560
MetaCyc	CPD-9286
synonym	Heptane
synonym	n-Heptane
5 synonym(s)

Metabolite mapped to Heptane, n-

metabolite	stereoisomer	isotopomer
Heptane	n-	ambient
1 metabolite(s)

Reference spectra of Heptane, n-

replica	entry date	detection	method	species
1	5/12/2005 12:00:00 AM		M[NIST]
1 spectrum(a)

compound timestamp information
deposited	at 7/16/2007 by Hummel J., Max Planck Institute of Molecular Plant Physiology, Bioinformatics, Am Muehlenberg 1, D-14476 Golm, Germany
last changed	at 8/7/2013 by Hummel J., Max Planck Institute of Molecular Plant Physiology, Bioinformatics, Am Muehlenberg 1, D-14476 Golm, Germany
modified by users	Hummel J.

Show all analytes

Top