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

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Pectate

	Properties	Image
MNX_ID	MNXM739248
reference	sabiorkM:5104
formula	C₁₈H₂₆O₁₉
global charge	0
mol weight	546.387
InChIKey	LCLHHZYHLXDRQG-VKCONCONSA-N
InChI	InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16+,17-,18-/m0/s1
SMILES	O=C(O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3C(=O)O)O[C@@H]2C(=O)O)[C@H](O)[C@@H](O)[C@H]1O

MNX internals

InChI (mnx)	InChI=1/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16+,17-,18-/m0/s1
SMILES (mnx)	[C@H:1]1([OH:19])[C@@H:2]([OH:20])[C@@H:10]([C:13](=[O:26])[OH:27])[O:36][C@H:17]([O:35][C@@H:9]2[C@H:4]([OH:22])[C@@H:7]([OH:25])[C@@H:18]([O:34][C@@H:8]3[C@H:3]([OH:21])[C@@H:5]([OH:23])[C@H:16]([OH:32])[O:33][C@@H:11]3[C:14](=[O:28])[OH:29])[O:37][C@@H:12]2[C:15](=[O:30])[OH:31])[C@@H:6]1[OH:24]

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
sabiork.compound:5104 sabiorkM:5104 LCLHHZYHLXDRQG-VKCONCONSA-N	Pectate Pectic acid Poly(1,4-alpha-D-galacturonate) Poly(1,4-alpha-D-galacturonate)(m-2) Poly(1,4-alpha-D-galacturonate)(n) Poly(1,4-alpha-D-galacturonate)(n-1) alpha-D-Polygalacturonic acid
seed.compound:cpd11686 seedM:cpd11686	Pectate (1,4-alpha-D-Galacturonide)n (1,4-alpha-D-Galacturonide)n-1 (1,4-alpha-D-Galacturonosyl)n (1,4-alpha-D-Galacturonosyl)n+1 (1,4-alpha-D-galacturonide)n De-esterified pectin Pectic acid Poly(1,4-alpha-D-galacturonate) Poly(1,4-alpha-D-galacturonate)(m-2) Poly(1,4-alpha-D-galacturonate)(n) Poly(1,4-alpha-D-galacturonate)(n-1) alpha-D-Polygalacturonic acid
seedM:M_cpd11686	secondary/obsolete/fantasy identifier