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

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LSM-42173

	Properties	Image
MNX_ID	MNXM530360
reference	chebi:130624
formula	C₂₄H₃₁N₃O₂
global charge	0
mol weight	393.531
InChIKey	MYMXEUCHUSQSCU-TZRRMPRUSA-N
InChI	InChI=1S/C24H31N3O2/c1-4-7-19-9-11-21(12-10-19)24-22(16-26(5-2)18(3)29)27(23(24)17-28)15-20-8-6-13-25-14-20/h4,6-14,22-24,28H,5,15-17H2,1-3H3/t22-,23+,24-/m1/s1
SMILES	CC=CC1=CC=C([C@@H]2[C@@H](CN(CC)C(C)=O)N(CC3=CN=CC=C3)[C@H]2CO)C=C1

MNX internals

InChI (mnx)	InChI=1/C24H31N3O2/c1-4-7-19-9-11-21(12-10-19)24-22(16-26(5-2)18(3)29)27(23(24)17-28)15-20-8-6-13-25-14-20/h4,6-14,22-24,28H,5,15-17H2,1-3H3/b7-4?/t22-,23+,24-/m1/s1
SMILES (mnx)	[CH3:1][CH:4]=[CH:7][C:19]1=[CH:10][CH:12]=[C:21]([C@@H:24]2[C@@H:22]([CH2:16][N:26]([CH2:5][CH3:2])[C:18]([CH3:3])=[O:29])[N:27]([CH2:15][C:20]3=[CH:14][N:25]=[CH:13][CH:6]=[CH:8]3)[C@H:23]2[CH2:17][OH:28])[CH:11]=[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:130624 chebi:130624 MYMXEUCHUSQSCU-TZRRMPRUSA-N	LSM-42173