MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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alvimopan

	Properties	Image
MNX_ID	MNXM119079
reference	chebi:135686
formula	C₂₅H₃₂N₂O₄
global charge	0
mol weight	424.541
InChIKey	UPNUIXSCZBYVBB-JVFUWBCBSA-N
InChI	InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
SMILES	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(=O)O)CC[C@@]1(C)C1=CC(O)=CC=C1

MNX internals

InChI (mnx)	InChI=1/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
SMILES (mnx)	[CH3:1][C@H:18]1[CH2:16][N:27]([CH2:17][C@H:20]([CH2:13][C:19]2=[CH:7][CH:4]=[CH:3][CH:5]=[CH:8]2)[C:24](=[N:26][CH2:15][C:23](=[O:29])[OH:30])[OH:31])[CH2:12][CH2:11][C@@:25]1([CH3:2])[C:21]1=[CH:14][C:22]([OH:28])=[CH:10][CH:6]=[CH:9]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:135686 chebi:135686 UPNUIXSCZBYVBB-JVFUWBCBSA-N	alvimopan LY-246736 LY246736 alvimopan anhydrous alvimopan dihydrate entereg
hmdb:HMDB0015631 UPNUIXSCZBYVBB-JVFUWBCBSA-N	Alvimopan 2-[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamido]acetic acid ADL 8-2698 ADL 8-2698Entereg Alvimopan anhydrous Anhydrous alvimopan Entereg alvimopan trans-3,4-Dimethyl-4-(3-hydroxyphenyl) piperidine
hmdb:HMDB15631	secondary/obsolete/fantasy identifier