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

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BE-54238B

	Properties	Image
MNX_ID	MNXM102999
reference	chebi:65476
formula	C₂₂H₂₁NO₆
global charge	0
mol weight	395.411
InChIKey	GROPDRMIDADBEP-UHFFFAOYSA-N
InChI	InChI=1S/C22H21NO6/c1-8(24)11-4-5-12-10-3-6-13(25)18-17(10)20(23(11)12)19-16(21(18)27)9(2)28-14-7-15(26)29-22(14)19/h3,6,8-9,11,14,22,24,27H,4-5,7H2,1-2H3
SMILES	CC1OC2CC(=O)OC2C2=C3C4=C(C(=O)C=CC4=C4CCC(C(C)O)N43)C(O)=C21

MNX internals

InChI (mnx)	InChI=1/C22H21NO6/c1-8(24)11-4-5-12-10-3-6-13(25)18-17(10)20(23(11)12)19-16(21(18)27)9(2)28-14-7-15(26)29-22(14)19/h3,6,8-9,11,14,22,24,27H,4-5,7H2,1-2H3/t8?,9?,11?,14?,22?
SMILES (mnx)	[CH3:1][CH:8]([CH:11]1[CH2:4][CH2:5][C:12]2=[C:10]3[CH:3]=[CH:6][C:13](=[O:25])[C:18]4=[C:17]3[C:20](=[C:19]3[C:16](=[C:21]4[OH:27])[CH:9]([CH3:2])[O:28][CH:14]4[CH2:7][C:15](=[O:26])[O:29][CH:22]43)[N:23]12)[OH:24]

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:65476 chebi:65476 GROPDRMIDADBEP-UHFFFAOYSA-N	BE-54238B 7-hydroxy-1-(1-hydroxyethyl)-8-methyl-2,3,8,9a,10,12a-hexahydro-6H-benzo[cd]furo[2',3':5,6]pyrano[3,4-g]pyrrolo[1,2-a]indole-6,11(1H)-dione