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

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N-acetyl-4-O-acetylneuraminate

MNXM2699 is deprecated and here replaced by MNXM1368899
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1368899
reference	chebi:29006
formula	C₁₃H₂₀NO₁₀
global charge	-1
mol weight	350.3
InChIKey	LVBIMVQYUKOENY-OABCVWDLSA-M
InChI	InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8+,9-,10-,11-,13?/m1/s1
SMILES	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)[O-])C[C@@H]1OC(C)=O

MNX internals

InChI (mnx)	InChI=1/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8+,9-,10-,11-,13?/m1/s1
SMILES (mnx)	[CH3:1][C:5](=[N:14][C@@H:9]1[C@@H:8]([O:23][C:6]([CH3:2])=[O:17])[CH2:3][C:13]([C:12](=[O:20])[OH:21])([OH:22])[O:24][C@H:11]1[C@@H:10]([C@@H:7]([CH2:4][OH:15])[OH:18])[OH:19])[OH:16]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:29006 chebi:29006 LVBIMVQYUKOENY-OABCVWDLSA-M	N-acetyl-4-O-acetylneuraminate 5-acetamido-4-O-acetyl-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonate N,4-O-Diacetylneuraminate
kegg.compound:C04015 keggC:C04015 LVBIMVQYUKOENY-OABCVWDLSA-N	N-Acetyl-4-O-acetylneuraminate
seed.compound:cpd02487 seedM:cpd02487 LVBIMVQYUKOENY-OABCVWDLSA-M	N-Acetyl-4-O-acetylneuraminate N,4-O-Diacetylneuraminate N-acetyl-4-O-acetylneuraminate
metacyc.compound:CPD-414 metacycM:CPD-414 LVBIMVQYUKOENY-OABCVWDLSA-M	N-acetyl-4-O-acetylneuraminate
CHEBI:32844 chebi:32844 LVBIMVQYUKOENY-OABCVWDLSA-N	N-acetyl-4-O-acetylneuraminic acid 4-O-acetyl-N-acetylneuraminic acid 5-acetamido-4-O-acetyl-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid
chebi:12440 chebi:21495 chebi:21496 chebi:58646 chebi:59449 chebi:7106 keggC:M_C04015 seedM:M_cpd02487	secondary/obsolete/fantasy identifier