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Details of 2-Hydroxy-2-[1-methylethyl]-5-[phenylmethyl]ergotaman-3,6,18-trione

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Role	Metabolite
MPIMP ID	M000299
stereoisomer
isotopomer	ambient
formula	C35H39N5O5
molecular mass	609.716
monoisotopic mass	609.29512
InChI	InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1
InChIKey	HEFIYUQVAZFDEE-MKTPKCENSA-N
class
application/atom+xml	http://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Metabolite(guid%27491d4f3d-1b0b-4e0a-8ab0-0c759a3e8e26%27)

Synonyms of 2-Hydroxy-2-[1-methylethyl]-5-[phenylmethyl]ergotaman-3,6,18-trione

property	value
ChEBI ID	CHEBI:4821
ChEBI ontology	has parent hydride ergotaman
ChEBI ontology	is a ergot alkaloid
ChemSpider ID	28873
MAPMAN	2-Hydroxy-2-[1-methylethyl]-5-[phenylmethyl]ergotaman-3,6,18-trione
PubChem CID	31116
PubChem SID	92297483
synonym	2-Hydroxy-2-[1-methylethyl]-5-[phenylmethyl]ergotaman-3,6,18-trione
synonym	5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman
synonym	ergocristine
11 synonym(s)
Page of 2 Results per page:

Derivatives of 2-Hydroxy-2-[1-methylethyl]-5-[phenylmethyl]ergotaman-3,6,18-trione

analyte	stereoisomer	isotopomer
no hits!

Reference substances of 2-Hydroxy-2-[1-methylethyl]-5-[phenylmethyl]ergotaman-3,6,18-trione

reference substance	supplier	supplier code	lot
2-Hydroxy-2-[1-methylethyl]-5-[phenylmethyl]ergotaman-3,6,18-trione	Sigma	E140
1 reference substance(s)

Isotopomers and stereoisomers of 2-Hydroxy-2-[1-methylethyl]-5-[phenylmethyl]ergotaman-3,6,18-trione

metabolite	stereoisomer	isotopomer
no hits!

Quantitative 2-Hydroxy-2-[1-methylethyl]-5-[phenylmethyl]ergotaman-3,6,18-trione Profile Data

Each graph visualises metabolite concentrations across a single metabolite profiling experiment. Each box plot represents relative (normalised) metabolite concentrations for single replica groups in the specific metabolite profiling experiment.

Name	Organism	Factor	Heatmap	Box plot	Variance	Anova F score
no metabolite profile(s) found.

Qualitative 2-Hydroxy-2-[1-methylethyl]-5-[phenylmethyl]ergotaman-3,6,18-trione Profile Data

species
no qualitative metabolite profile data available!

compound timestamp information
deposited	at 8/29/2006 by Hummel J., Max Planck Institute of Molecular Plant Physiology, Bioinformatics, Am Muehlenberg 1, D-14476 Golm, Germany
last changed	at 9/6/2011 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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