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

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fumitremorgin C

MNXM125783 is deprecated and replaced by MNXM1100354

	Properties	Image
MNX_ID	MNXM1100354
reference	chebi:72763
formula	C₂₂H₂₅N₃O₃
global charge	0
mol weight	379.46
InChIKey	DBEYVIGIPJSTOR-FHWLQOOXSA-N
InChI	InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1
SMILES	COC1=CC=C2C(=C1)NC1=C2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C=C(C)C

MNX internals

InChI (mnx)	InChI=1/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1
SMILES (mnx)	[CH3:1][C:12]([CH3:2])=[CH:9][C@H:18]1[C:20]2=[C:15]([CH2:11][C@H:19]3[C:21](=[O:26])[N:24]4[CH2:8][CH2:4][CH2:5][C@H:17]4[C:22](=[O:27])[N:25]13)[C:14]1=[CH:7][CH:6]=[C:13]([O:28][CH3:3])[CH:10]=[C:16]1[NH:23]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	11
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
CHEBI:72763 chebi:72763 DBEYVIGIPJSTOR-FHWLQOOXSA-N	fumitremorgin C (5aS,12S,14aS)-9-methoxy-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione tryptoquivaline
hmdb:HMDB0038642 DBEYVIGIPJSTOR-FHWLQOOXSA-N	Fumitremorgin C (1S,12S,15S)-7-methoxy-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-14,20-dione SM-Q Tryproquivaline D (2's-(2'alpha,9'alpha(4R(s)),9'abeta))-isomer Tryproquivaline L (9'r-(9'alpha(r),9'abeta))-isomer Tryproquivaline L (9'r-(9'alpha(s),9'abeta))-isomer Tryproquivaline N (2's-(2'alpha,9'alpha(r),9'abeta))-isomer Tryproquivaline m (2's-(2'alpha,9'alpha(4R(s)),9'abeta))-isomer Tryproquivaline m (2's-(2'alpha,9'alpha(4S(s*)),9'abeta))-isomer Tryptoquivaline
kegg.compound:C20604 keggC:C20604 DBEYVIGIPJSTOR-FHWLQOOXSA-N	Fumitremorgin C (5aS,12S,14aS)-9-Methoxy-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
seed.compound:cpd31223 seedM:cpd31223 DBEYVIGIPJSTOR-FHWLQOOXSA-N	Fumitremorgin C fumitremorgin C
metacyc.compound:CPD-15266 metacycM:CPD-15266 DBEYVIGIPJSTOR-FHWLQOOXSA-N	fumitremorgin C lanosulin
hmdb:HMDB38642 keggC:M_C20604 seedM:M_cpd31223	secondary/obsolete/fantasy identifier