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

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aflatoxin M1

	Properties	Image
MNX_ID	MNXM10605
reference	chebi:78576
formula	C₁₇H₁₂O₇
global charge	0
mol weight	328.276
InChIKey	MJBWDEQAUQTVKK-IAGOWNOFSA-N
InChI	InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1
SMILES	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C2C(=C1)O[C@H]1OC=C[C@@]21O

MNX internals

InChI (mnx)	InChI=1/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1
SMILES (mnx)	[CH3:1][O:21][C:9]1=[C:12]2[C:7]3=[C:11]([C:8](=[O:18])[CH2:3][CH2:2]3)[C:15](=[O:19])[O:24][C:14]2=[C:13]2[C:10](=[CH:6]1)[O:23][C@@H:16]1[C@@:17]2([OH:20])[CH:4]=[CH:5][O:22]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-5423629 reactomeM:R-ALL-5423629 CHEBI:78576 chebi:78576 MJBWDEQAUQTVKK-IAGOWNOFSA-N	aflatoxin M1 (6aR,9aR)-9a-hydroxy-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione 4-Hydroxyaflatoxin B1 AFM1
seed.compound:cpd16553 seedM:cpd16553 sabiork.compound:29910 sabiorkM:29910 kegg.compound:C16756 keggC:C16756 MJBWDEQAUQTVKK-IAGOWNOFSA-N	Aflatoxin M1
vmhM:M01300 vmhmetabolite:M01300 MJBWDEQAUQTVKK-IAGOWNOFSA-N	Aflatoxin M1 (3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione
hmdb:HMDB0030479 MJBWDEQAUQTVKK-IAGOWNOFSA-N	Aflatoxin M1 (3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione 4 Hydroxyaflatoxin b1 4-Hydroxyaflatoxin b1 AFM1 Aflatoxin g1 Aflatoxin m Aflatoxin m1, cis(+-)-isomer
hmdb:HMDB30479 keggC:M_C16756 seedM:M_cpd16553 vmhM:M_M01300	secondary/obsolete/fantasy identifier