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

Feedback

6-demethylmitomycin B

MNXM146513 is deprecated and here replaced by MNXM1107805
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1107805
reference	chebi:84952
formula	C₁₅H₁₅N₃O₆
global charge	-2
mol weight	333.3
InChIKey	LQVPZGHBDFKRML-LGRCCZASSA-M
InChI	InChI=1S/C15H16N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23)13-7(17(13)2)3-18(9)15/h7,13,20,23H,3-4H2,1-2H3,(H2,16,22)/q-1/p-1/t7-,13-,15+,17?/m0/s1
SMILES	CC1=C([O-])C(=O)C2=C(C1=O)N1C[C@H]3[C@H](N3C)[C@]1(O)[C-]2COC(N)=O

MNX internals

InChI (mnx)	InChI=1/C15H16N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23)13-7(17(13)2)3-18(9)15/h7,13,20,23H,3-4H2,1-2H3,(H2,16,22)/q-1/t7-,13-,15+,17?/m0/s1
SMILES (mnx)	[CH3:1][C:5]1=[C:11]([OH:20])[C:12](=[O:21])[C:8]2=[C:9]([C:10]1=[O:19])[N:18]1[CH2:3][C@H:7]3[C@@H:13]([C@:15]1([OH:23])[C-:6]2[CH2:4][O:24][C:14](=[NH:16])[OH:22])[N:17]3[CH3:2]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:84952 chebi:84952 LQVPZGHBDFKRML-LGRCCZASSA-M	6-demethylmitomycin B (1aS,8aR,8bS)-8-[(carbamoyloxy)methyl]-6,8a-dihydroxy-1,5-dimethyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-id-6-olate 6-hydroxymitomycin B(2-) 7-demethylmitomycin B dianion 7-demethylmitomycin B(2-) 7-hydroxymitomycin B(2-)
CHEBI:84591 chebi:84591 LQVPZGHBDFKRML-LGRCCZASSA-N	7-demethylmitomycin B(1-) (1aS,8aR,8bS)-8-[(carbamoyloxy)methyl]-6,8a-dihydroxy-1,5-dimethyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-ide 6-hydroxymitomycin B(1-) 7-hydroxymitomycin B(1-)