Stercobilin

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Systematic / IUPAC Name: 3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methylpyrrol-3-yl]propanoic acid

ID: Reference631

Other Names:

Formula: C33H46N4O6

Class: Endogenous Metabolites

Spectral Data

Stercobilin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 2
No. of Spectra 307
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI
Analyzers FT
Last Modification 2/13/2015 2:43:47 PM
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Identificators

InChI InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,34H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b29-15+
InChI Key TYOWQSLRVAUSMI-WKULSOCRSA-N
Canonical SMILES CCC1C(C(=O)NC1CC2=NC(=CC3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)C(=
C2C)CCC(=O)O)C
CAS 34217908
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Other Names

In Other Databases

PubChem 5280818
Wikipedia Stercobilin
ChemSpider 4444369
HMDb HMDB04159
KEGG C05793