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

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shikimate

	Properties	Image
MNX_ID	MNXM602
reference	chebi:36208
formula	C₇H₉O₅
global charge	-1
mol weight	173.144
InChIKey	JXOHGGNKMLTUBP-HSUXUTPPSA-M
InChI	InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/p-1/t4-,5-,6-/m1/s1
SMILES	O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1

MNX internals

InChI (mnx)	InChI=1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
SMILES (mnx)	[CH:1]1=[C:3]([C:7](=[O:11])[OH:12])[CH2:2][C@@H:5]([OH:9])[C@H:6]([OH:10])[C@@H:4]1[OH:8]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	29
in models (compartimentalized)	13

Similar chemical compounds in external resources
Identifier	Description
CHEBI:36208 chebi:36208 JXOHGGNKMLTUBP-HSUXUTPPSA-M	shikimate (3R,4S,5R)--3,4,5-trihydroxycyclohex-1-ene-1-carboxylate
sabiork.compound:27314 sabiorkM:27314 JXOHGGNKMLTUBP-HSUXUTPPSA-N	(-)-Shikimate
CHEBI:132329 chebi:132329 JXOHGGNKMLTUBP-UHFFFAOYSA-N	3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid 3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid
bigg.metabolite:skm biggM:skm envipath:...7749060cab3d envipathM:...7749060cab3d JXOHGGNKMLTUBP-UHFFFAOYSA-M JXOHGGNKMLTUBP-UHFFFAOYSA-N	Shikimate
seed.compound:cpd00383 seedM:cpd00383 JXOHGGNKMLTUBP-HSUXUTPPSA-M	Shikimate (3R,4S,5R)--3,4,5-trihydroxycyclohex-1-ene-1-carboxylate 1-cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy- 3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid 3,4,5-trihydroxy-1-cyclohexene-1-carboxylate Shikimic acid shikimate shikimic acid skm
vmhM:skm vmhmetabolite:skm JXOHGGNKMLTUBP-HSUXUTPPSA-M	Shikimate (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid
sabiork.compound:5117 sabiorkM:5117 kegg.compound:C00493 keggC:C00493 JXOHGGNKMLTUBP-HSUXUTPPSA-M JXOHGGNKMLTUBP-HSUXUTPPSA-N	Shikimate 3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid Shikimic acid
hmdb:HMDB0003070 JXOHGGNKMLTUBP-HSUXUTPPSA-N	Shikimic acid (-)-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid (-)-Shikimate (-)-Shikimic acid (-)-shikimate (3R,4S,5R)-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid 3,4,5-Trihydroxy-1-cyclohexenecarboxylate 3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid 3a,4a,5b-Trihydroxy-1-cyclohexene-1-carboxylate 3a,4a,5b-Trihydroxy-1-cyclohexene-1-carboxylic acid 3alpha,4alpha,5beta-Trihydroxy-1-cyclohexene-1-carboxylate 3alpha,4alpha,5beta-Trihydroxy-1-cyclohexene-1-carboxylic acid 3alpha,4alpha,5beta-trihydroxy-1-cyclohexene-1-carboxylate 3alpha,4alpha,5beta-trihydroxy-1-cyclohexene-1-carboxylic acid Acid, shikimic L-Shikimate L-Shikimic acid Shikimate Skikimate Skikimic acid [3R-(3a,4a,5b)]-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylate [3R-(3a,4a,5b)]-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid [3R-(3alpha,4alpha,5beta)]-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylate [3R-(3alpha,4alpha,5beta)]-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid [3R-(3alpha,4alpha,5beta)]-3,4,5-trihydroxy-1-cyclohexene-1-carboxylate [3R-(3alpha,4alpha,5beta)]-3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid
metacyc.compound:SHIKIMATE metacycM:SHIKIMATE JXOHGGNKMLTUBP-HSUXUTPPSA-M	shikimate (3R,4S,5R)--3,4,5-trihydroxycyclohex-1-ene-1-carboxylate 3,4,5-trihydroxy-1-cyclohexene-1-carboxylate shikimic acid
reactome:R-ALL-964932 reactomeM:R-ALL-964932 CHEBI:16119 chebi:16119 JXOHGGNKMLTUBP-HSUXUTPPSA-N	shikimic acid (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid 3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid 3alpha,4alpha,5beta-trihydroxy-1-cyclohexene-1-carboxylic acid L-shikimic acid Shikimate Shikimic acid [3R-(3alpha,4alpha,5beta)]-3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid
hmdb:HMDB03070 chebi:15083 chebi:26662 chebi:26663 chebi:26664 chebi:45740 chebi:9133 biggM:M_skm keggC:M_C00493 seedM:M_cpd00383 vmhM:M_skm	secondary/obsolete/fantasy identifier