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

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12alpha,13alpha-dihydroxyfumitremorgin C

MNXM116146 is deprecated and replaced by MNXM1100355

	Properties	Image
MNX_ID	MNXM1100355
reference	chebi:72764
formula	C₂₂H₂₅N₃O₅
global charge	0
mol weight	411.458
InChIKey	CPHRCQUGNAGVIB-FWJAZRMLSA-N
InChI	InChI=1S/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3/t15-,16-,19-,22+/m0/s1
SMILES	COC1=CC=C2C(=C1)NC1=C2[C@H](O)[C@@]2(O)C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C=C(C)C

MNX internals

InChI (mnx)	InChI=1/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3/t15-,16-,19-,22+/m0/s1
SMILES (mnx)	[CH3:1][C:11]([CH3:2])=[CH:9][C@H:16]1[C:18]2=[C:17]([C:13]3=[CH:7][CH:6]=[C:12]([O:30][CH3:3])[CH:10]=[C:14]3[NH:23]2)[C@H:19]([OH:26])[C@@:22]2([OH:29])[C:21](=[O:28])[N:24]3[CH2:8][CH2:4][CH2:5][C@H:15]3[C:20](=[O:27])[N:25]12

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
CHEBI:72764 chebi:72764 CPHRCQUGNAGVIB-FWJAZRMLSA-N	12alpha,13alpha-dihydroxyfumitremorgin C (5aR,6S,12S,14aS)-5a,6-dihydroxy-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 12,13-dihydroxyfumitremorgin C
kegg.compound:C20605 keggC:C20605 CPHRCQUGNAGVIB-FWJAZRMLSA-N	12alpha,13alpha-Dihydroxyfumitremorgin C 12,13-Dihydroxyfumitremorgin C
seed.compound:cpd31224 seedM:cpd31224 CPHRCQUGNAGVIB-FWJAZRMLSA-N	12alpha,13alpha-Dihydroxyfumitremorgin C 12,13-Dihydroxyfumitremorgin C 12alpha,13alpha-dihydroxyfumitremorgin C lanosulin
metacyc.compound:CPD-15268 metacycM:CPD-15268 CPHRCQUGNAGVIB-FWJAZRMLSA-N	12alpha,13alpha-dihydroxyfumitremorgin C lanosulin
keggC:M_C20605 seedM:M_cpd31224	secondary/obsolete/fantasy identifier