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Details of Ergocalciferol (1TMS)

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Role Analyte
nameErgocalciferol (1TMS)
MPIMP IDA306004
isotopomerambient
formulaC31H52OSi
molecular mass468.831
monoisotopic mass468.37874
InChIInChI=1S/C31H52OSi/c1-22(2)23(3)12-13-25(5)29-18-19-30-26(11-10-20-31(29,30)6)15-16-27-21-28(17-14-24(27)4)32-33(7,8)9/h12-13,15-16,22-23,25,28-30H,4,10-11,14,17-21H2,1-3,5-9H3/b13-12+,26-15+,27-16+/t23-,25+,28-,29+,30?,31+/m0/s1
InChIKeyCNWSYGKNEMIRTJ-PIUVXKSNSA-N
substructure TMS1
substructure TBS0
substructure H3ON0
substructure CH3O0
retention index (VAR5 method, n-alkanes C10–C36)3,066.1
application/atom+xmlhttp://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Analyte(guid%276bcda299-1c2c-4ecb-a490-b8a5269da7aa%27)

Synonyms of Ergocalciferol (1TMS)

propertyvalue
synonymB000329
synonymErgocalciferol (1TMS)
2 synonym(s)

Metabolite mapped to Ergocalciferol (1TMS)

Reference spectra of Ergocalciferol (1TMS)

replicaentry datedetectionmethodspecies
17/19/2007 11:16:30 AM VAR5Reference Substance
27/19/2007 11:16:30 AM MDN35Reference Substance
2 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 8/9/2011 by Hummel J., Max Planck Institute of Molecular Plant Physiology, Bioinformatics, Am Muehlenberg 1, D-14476 Golm, Germany
modified by users Hummel J.
service last updated 17/02/2017 © 2008-2014 Golm Metabolome Database - All rights reserved
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