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

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9,10,18-trihydroxyoctadecanoic acid

	Properties	Image
MNX_ID	MNXM6981
reference	chebi:133325
formula	C₁₈H₃₆O₅
global charge	0
mol weight	332.481
InChIKey	OISFHODBOQNZAG-UHFFFAOYSA-N
InChI	InChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23)
SMILES	O=C(O)CCCCCCCC(O)C(O)CCCCCCCCO

MNX internals

InChI (mnx)	InChI=1/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23)/t16?,17?
SMILES (mnx)	[CH2:1]([CH2:2][CH2:7][CH2:11][CH2:15][OH:19])[CH2:4][CH2:8][CH2:12][CH:16]([CH:17]([CH2:13][CH2:9][CH2:5][CH2:3][CH2:6][CH2:10][CH2:14][C:18](=[O:22])[OH:23])[OH:21])[OH:20]

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
CHEBI:133325 chebi:133325 OISFHODBOQNZAG-UHFFFAOYSA-N	9,10,18-trihydroxyoctadecanoic acid 9,10,18-trihydroxy-octadecanoic acid 9,10,18-trihydroxystearic acid
kegg.compound:C19621 keggC:C19621 OISFHODBOQNZAG-UHFFFAOYSA-N	9,10,18-Trihydroxystearate 9,10,18-Trihydroxyoctadecanoic acid 9,10,18-Trihydroxystearic acid
seed.compound:cpd20874 seedM:cpd20874 OISFHODBOQNZAG-UHFFFAOYSA-M	9,10,18-Trihydroxystearate 9,10,18-trihydroxystearate
metacyc.compound:91018-TRIHYDROXYSTEARATE metacycM:91018-TRIHYDROXYSTEARATE OISFHODBOQNZAG-UHFFFAOYSA-M	9,10,18-trihydroxystearate
hmdb:HMDB0034295 OISFHODBOQNZAG-UHFFFAOYSA-N	Floionolic acid 9,10,18-Trihydroxy-octadecanoate 9,10,18-Trihydroxy-octadecanoic acid 9,10,18-Trihydroxyoctadecanoate 9,10,18-Trihydroxystearate 9,10,18-Trihydroxystearic acid 9,10,18-trihydroxyoctadecanoic acid Floionolate Phloionolate Phloionolic acid phloionolic acid
lipidmaps:LMFA02000147 lipidmapsM:LMFA02000147 OISFHODBOQNZAG-UHFFFAOYSA-N	Phloionolic acid 9,10,18-trihydroxy-octadecanoic acid Aleutiric acid FA 18:0 Floionolic acid O3
hmdb:HMDB34295 keggC:M_C19621 seedM:M_cpd20874	secondary/obsolete/fantasy identifier