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Details of Chenodeoxycholic acid (3TMS)

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Role Analyte
nameChenodeoxycholic acid (3TMS)
MPIMP IDA333006
isotopomerambient
formulaC33H64O4Si3
molecular mass609.116
monoisotopic mass608.41124
InChIInChI=1S/C33H64O4Si3/c1-23(13-16-30(34)37-40(10,11)12)26-14-15-27-31-28(18-20-33(26,27)3)32(2)19-17-25(35-38(4,5)6)21-24(32)22-29(31)36-39(7,8)9/h23-29,31H,13-22H2,1-12H3/t23-,24?,25-,26-,27+,28+,29-,31+,32+,33-/m1/s1
InChIKeyTUMUEXLHVCPQOP-MMEHLYMPSA-N
substructure TMS3
substructure TBS0
substructure H3ON0
substructure CH3O0
retention index (VAR5 method, n-alkanes C10–C36)3,337.7
application/atom+xmlhttp://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Analyte(guid%27985a0a48-f9b5-410c-8be0-d25795241d0b%27)

Synonyms of Chenodeoxycholic acid (3TMS)

Metabolite mapped to Chenodeoxycholic acid (3TMS)

Reference spectra of Chenodeoxycholic acid (3TMS)

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.
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