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

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3,7,11,15-tetramethylhexadecanoate

	Properties	Image
MNX_ID	MNXM731141
reference	chebi:37257
formula	C₂₀H₃₉O₂
global charge	-1
mol weight	311.53
InChIKey	RLCKHJSFHOZMDR-UHFFFAOYSA-M
InChI	InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/p-1
SMILES	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17?,18?,19?
SMILES (mnx)	[CH3:1][CH:16]([CH3:2])[CH2:9][CH2:6][CH2:10][CH:17]([CH3:3])[CH2:11][CH2:7][CH2:12][CH:18]([CH3:4])[CH2:13][CH2:8][CH2:14][CH:19]([CH3:5])[CH2:15][C:20](=[O:21])[OH:22]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	7
in models (compartimentalized)	9

Similar chemical compounds in external resources
Identifier	Description
CHEBI:37257 chebi:37257 RLCKHJSFHOZMDR-UHFFFAOYSA-M	3,7,11,15-tetramethylhexadecanoate 3,7,11,15-tetramethylpalmitate phytanate phytanate anion
bigg.metabolite:CE2414 biggM:CE2414 RLCKHJSFHOZMDR-UHFFFAOYSA-M	(3S,7R,11R)-phytanate
vmhM:CE2414 vmhmetabolite:CE2414 RLCKHJSFHOZMDR-UHFFFAOYSA-M	(3S,7R,11R)-phytanate 3,7,11,15-tetramethylhexadecanoic acid
seed.compound:cpd01130 seedM:cpd01130 RLCKHJSFHOZMDR-UHFFFAOYSA-M	Phytanate 3,7,11,15-Tetramethylhexadecanoic acid 3,7,11,15-tetramethylhexadecanoate 3,7,11,15-tetramethylpalmitate Phytanic acid phytanate phytanic acid
kegg.compound:C01607 keggC:C01607 RLCKHJSFHOZMDR-UHFFFAOYSA-N	Phytanate 3,7,11,15-Tetramethylhexadecanoic acid Phytanic acid
sabiork.compound:5693 sabiorkM:5693 RLCKHJSFHOZMDR-UHFFFAOYSA-M	Phytanate Phytanic acid
bigg.metabolite:phyt biggM:phyt RLCKHJSFHOZMDR-UHFFFAOYSA-M	Phytanic acid
hmdb:HMDB0000801 RLCKHJSFHOZMDR-UHFFFAOYSA-N	Phytanic acid 3,7,11,15-Tetramethyl hexadecanoate 3,7,11,15-Tetramethyl hexadecanoic acid 3,7,11,15-Tetramethyl-hexadecanoate 3,7,11,15-Tetramethyl-hexadecanoic acid 3,7,11,15-Tetramethyl-hexadecansaeure 3,7,11,15-Tetramethylhexadecanoate 3,7,11,15-Tetramethylhexadecanoic acid 3,7,11,15-Tetramethylhexadecoanoate 3,7,11,15-Tetramethylhexadecoanoic acid 3,7,11,15-tetramethylhexadecanoic acid Acid, phytanic Phytanate Phytanoate Phytanoic acid phytanic acid
SLM:000389467 slm:000389467 RLCKHJSFHOZMDR-UHFFFAOYSA-M	phytanate
metacyc.compound:PHYTANATE metacycM:PHYTANATE RLCKHJSFHOZMDR-UHFFFAOYSA-M	phytanate 3,7,11,15-tetramethylhexadecanoate 3,7,11,15-tetramethylpalmitate phytanic acid
vmhM:phyt vmhmetabolite:phyt RLCKHJSFHOZMDR-UHFFFAOYSA-M	phytanate 3,7,11,15-tetramethylhexadecanoic acid
reactome:R-ALL-389596 reactomeM:R-ALL-389596 reactome:R-ALL-9860948 reactomeM:R-ALL-9860948 CHEBI:16285 chebi:16285 RLCKHJSFHOZMDR-UHFFFAOYSA-N	phytanic acid 3,7,11,15-Tetramethyl-hexadecansaeure 3,7,11,15-tetramethyl hexadecanoic acid 3,7,11,15-tetramethyl-hexadecanoic acid 3,7,11,15-tetramethylhexadecanoic acid Phytanic acid
hmdb:HMDB00801 chebi:14834 chebi:26109 chebi:26111 chebi:8189 biggM:M_CE2414 biggM:M_phyt keggC:M_C01607 seedM:M_cpd01130 vmhM:M_CE2414 vmhM:M_phyt	secondary/obsolete/fantasy identifier