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Details of Abietic acid (1TMS)

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Role Analyte
nameAbietic acid (1TMS)
MPIMP IDA243005
isotopomerambient
formulaC23H38O2Si
molecular mass374.633
monoisotopic mass374.26411
InChIInChI=1S/C23H38O2Si/c1-16(2)17-9-11-19-18(15-17)10-12-20-22(19,3)13-8-14-23(20,4)21(24)25-26(5,6)7/h10,15-16,19-20H,8-9,11-14H2,1-7H3/t19-,20?,22-,23+/m1/s1
InChIKeyRXWFRYPIQODUHW-IWTWPRECSA-N
substructure TMS1
substructure TBS0
substructure H3ON0
substructure CH3O0
retention index (VAR5 method, n-alkanes C10–C36)2,462.62
application/atom+xmlhttp://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Analyte(guid%2753995428-12e0-4f4b-8747-7950f1fb8f11%27)

Synonyms of Abietic acid (1TMS)

propertyvalue
ChemSpider ID539265
PubChem CID620563
2 synonym(s)

Metabolite mapped to Abietic acid (1TMS)

Reference spectra of Abietic acid (1TMS)

replicaentry datedetectionmethodspecies
31/25/2005 12:00:00 AM M[MOR] 
63/30/2011 4:52:37 PM Fiehn_GC_2010 
45/12/2005 12:00:00 AM M[NIST] 
54/19/2010 1:28:29 PM VAR5Reference Substance
4 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 8/11/2011 by Hummel J., Max Planck Institute of Molecular Plant Physiology, Bioinformatics, Am Muehlenberg 1, D-14476 Golm, Germany
modified by users Hummel J.
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