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

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arbekacin

	Properties	Image
MNX_ID	MNXM102801
reference	chebi:37922
formula	C₂₂H₄₄N₆O₁₀
global charge	0
mol weight	552.626
InChIKey	MKKYBZZTJQGVCD-XTCKQBCOSA-N
InChI	InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1
SMILES	NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O

MNX internals

InChI (mnx)	InChI=1/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1
SMILES (mnx)	[CH2:1]1[CH2:2][C@@H:9]([NH2:25])[C@@H:21]([O:37][C@@H:18]2[C@@H:10]([NH2:26])[CH2:5][C@@H:11]([N:28]=[C:20]([C@H:12]([CH2:3][CH2:4][NH2:23])[OH:30])[OH:34])[C@H:19]([O:38][C@@H:22]3[C@H:16]([OH:32])[C@@H:14]([NH2:27])[C@H:15]([OH:31])[C@@H:13]([CH2:7][OH:29])[O:36]3)[C@H:17]2[OH:33])[O:35][C@@H:8]1[CH2:6][NH2:24]

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
CHEBI:37922 chebi:37922 MKKYBZZTJQGVCD-XTCKQBCOSA-N	arbekacin (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide ABK
kegg.drug:D07462 keggD:D07462 MKKYBZZTJQGVCD-XTCKQBCOSA-N	Arbekacin (INN)
hmdb:HMDB0015642 MKKYBZZTJQGVCD-XTCKQBCOSA-N	Arbekacin (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide 1-N-((S)-4-Amino-2-hydroxybutyryl)dibekacin 4-Amino-2-hydroxybutylyldibekacin ABK Arbekacin sulfate Arbekacina Arbekacine Arbekacinum Habekacin Haberacin arbekacin
metacyc.compound:CPD-14162 metacycM:CPD-14162 seed.compound:cpd24207 seedM:cpd24207 MKKYBZZTJQGVCD-XTCKQBCOSA-S	arbekacin
hmdb:HMDB15642 keggD:M_D07462 seedM:M_cpd24207	secondary/obsolete/fantasy identifier