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

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3-dehydro-L-gulonate

	Properties	Image
MNX_ID	MNXM736
reference	chebi:57655
formula	C₆H₉O₇
global charge	-1
mol weight	193.131
InChIKey	WTAHRPBPWHCMHW-LWKDLAHASA-M
InChI	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3+,5-/m0/s1
SMILES	O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)CO

MNX internals

InChI (mnx)	InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3+,5-/m0/s1
SMILES (mnx)	[CH2:1]([C@@H:2]([C@H:3]([C:4]([C@@H:5]([C:6](=[O:12])[OH:13])[OH:11])=[O:10])[OH:9])[OH:8])[OH:7]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	9
in models (compartimentalized)	9

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-5661262 reactomeM:R-ALL-5661262 CHEBI:57655 chebi:57655 WTAHRPBPWHCMHW-LWKDLAHASA-M	3-dehydro-L-gulonate (2S,4R,5S)-2,4,5,6-tetrahydroxy-3-oxohexanoate 3-dehydro-L-gulonate anion L-xylo-hex-3-ulosonate
bigg.metabolite:3dhguln biggM:3dhguln sabiork.compound:2117 sabiorkM:2117 kegg.compound:C00618 keggC:C00618 WTAHRPBPWHCMHW-LWKDLAHASA-M WTAHRPBPWHCMHW-LWKDLAHASA-N	3-Dehydro-L-gulonate
hmdb:HMDB0006334 WTAHRPBPWHCMHW-LWKDLAHASA-N	3-Dehydro-L-gulonate (2S,4R,5S)-2,4,5,6-tetrahydroxy-3-oxohexanoic acid 3-Dehydro-L-gulonic acid 3-dehydro-L-gulonic acid L-Xylo-hex-3-ulosonic acid
seed.compound:cpd00473 seedM:cpd00473 WTAHRPBPWHCMHW-LWKDLAHASA-M	3-Dehydro-L-gulonate 3-dehydro-L-gulonate 3-keto-L-gulonate 3dhguln
vmhM:3dhguln vmhmetabolite:3dhguln WTAHRPBPWHCMHW-LWKDLAHASA-M	3-dehydro-L-gulonate (2S,4R,5S)-2,4,5,6-tetrahydroxy-3-oxohexanoic acid
metacyc.compound:3-KETO-L-GULONATE metacycM:3-KETO-L-GULONATE WTAHRPBPWHCMHW-LWKDLAHASA-M	3-dehydro-L-gulonate 3-keto-L-gulonate
CHEBI:16142 chebi:16142 WTAHRPBPWHCMHW-LWKDLAHASA-N	3-dehydro-L-gulonic acid 3-Dehydro-L-gulonate 3-dehydro-L-gulonate L-xylo-hex-3-ulosonic acid
hmdb:HMDB06334 chebi:11777 chebi:1482 chebi:19992 biggM:M_3dhguln keggC:M_C00618 seedM:M_cpd00473 vmhM:M_3dhguln	secondary/obsolete/fantasy identifier