Spectrum MT000068 for Urobilinogen

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
Natural Product
InChI=1S/C33H44N4O6/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/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)
OBHRVMZSZIDDEK-UHFFFAOYSA-N
C33H44N4O6
592.3260851279999
O=C(O)CCC=1C(=C(NC1CC=2NC(=C(C2CCC(=O)O)C)CC3N=C(O)C(=C3CC)C)CC4N=C(O)C(=C4C)CC)C

Mass Spectral Metadata

NameValue
MT000068
2016.01.19 (Created 2009.08.07, modified 2012.10.30)
Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
CC BY-NC-ND
Copyright (C) 2003-2009 Metabolon, Inc.
592.32609
LTQ XL, Thermo Finnigan
LC-ESI-IT
MS2
40
ESI
MLIMS VERSION 5
negative
2.093842103877999
0.49976483333451555
591.3
[M-H]-
31.809788601268128 ppm
-0.018809127999929842 Da