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

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4-undecylbenzenesulfonic acid

	Properties	Image
MNX_ID	MNXM128539
reference	chebi:141538
formula	C₁₇H₂₈O₃S
global charge	0
mol weight	312.475
InChIKey	UCDCOJNNUVYFKJ-UHFFFAOYSA-N
InChI	InChI=1S/C17H28O3S/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)21(18,19)20/h12-15H,2-11H2,1H3,(H,18,19,20)
SMILES	CCCCCCCCCCCC1=CC=C(S(=O)(=O)O)C=C1

MNX internals

InChI (mnx)	InChI=1/C17H28O3S/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)21(18,19)20/h12-15H,2-11H2,1H3,(H,18,19,20)
SMILES (mnx)	[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][C:16]1=[CH:13][CH:15]=[C:17]([S:21]([OH:18])(=[O:19])=[O:20])[CH:14]=[CH:12]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:141538 chebi:141538 UCDCOJNNUVYFKJ-UHFFFAOYSA-N	4-undecylbenzenesulfonic acid 4-undecylbenzene-1-sulfonic acid 4-undecylbenzenesulphonic acid alkyl(C11)benzenesulfonic acid p-undecylbenzenesulfonic acid
hmdb:HMDB0032549 UCDCOJNNUVYFKJ-UHFFFAOYSA-N	N-Undecylbenzenesulfonic acid 4-Undecyl-benzenesulfonic acid 4-Undecylbenzene-1-sulfonate 4-Undecylbenzene-1-sulfonic acid 4-Undecylbenzene-1-sulphonate 4-Undecylbenzene-1-sulphonic acid 4-Undecylbenzenesulfonate 4-Undecylbenzenesulfonic acid 4-Undecylbenzenesulphonate 4-Undecylbenzenesulphonic acid 4-undecylbenzene-1-sulfonic acid 4-undecylbenzenesulfonic acid Alkyl(C11)benzenesulfonate Alkyl(C11)benzenesulfonic acid Alkyl(C11)benzenesulphonate Alkyl(C11)benzenesulphonic acid N-Undecylbenzenesulfonate N-Undecylbenzenesulphonate N-Undecylbenzenesulphonic acid Undecyl-benzenesulfonic acid Undecylbenzenesulfonic acid Undecylbenzenesulphonic acid p-Undecylbenzenesulfonate p-Undecylbenzenesulfonic acid p-Undecylbenzenesulphonate p-Undecylbenzenesulphonic acid
hmdb:HMDB32549	secondary/obsolete/fantasy identifier