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

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phthalate

	Properties	Image
MNX_ID	MNXM1245
reference	chebi:17563
formula	C₈H₄O₄
global charge	-2
mol weight	164.116
InChIKey	XNGIFLGASWRNHJ-UHFFFAOYSA-L
InChI	InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2
SMILES	O=C([O-])C1=CC=CC=C1C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
SMILES (mnx)	[CH:1]1=[CH:2][CH:4]=[C:6]([C:8](=[O:11])[OH:12])[C:5]([C:7](=[O:9])[OH:10])=[CH:3]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	17
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:17563 chebi:17563 XNGIFLGASWRNHJ-UHFFFAOYSA-L	phthalate 1,2-benzenedicarboxylate benzene-1,2-dicarboxylate phthalate(2-)
envipath:...75a0ca5d9615 envipathM:...75a0ca5d9615 XNGIFLGASWRNHJ-UHFFFAOYSA-L	Phthalate
seed.compound:cpd01129 seedM:cpd01129 XNGIFLGASWRNHJ-UHFFFAOYSA-L	Phthalate 1,2-Benzenedicarboxylic acid 1,2-benzenedicarboxylic acid Phthalic acid benzene-1,2-dicarboxylic acid o-Phthalic acid o-benzenedicarboxylic acid o-dicarboxybenzene o-phthalic acid phthalate phthalic acid
sabiork.compound:5692 sabiorkM:5692 XNGIFLGASWRNHJ-UHFFFAOYSA-L	Phthalate 1,2-Benzenedicarboxylic acid Phthalic acid
kegg.compound:C01606 keggC:C01606 XNGIFLGASWRNHJ-UHFFFAOYSA-N	Phthalate 1,2-Benzenedicarboxylic acid o-Phthalic acid
vmhM:phtlt vmhmetabolite:phtlt XNGIFLGASWRNHJ-UHFFFAOYSA-N	Phthalate benzene-1,2-dicarboxylic acid
envipath:...751f763775b9 envipathM:...751f763775b9 XNGIFLGASWRNHJ-UHFFFAOYSA-N	Phthalic acid
hmdb:HMDB0002107 XNGIFLGASWRNHJ-UHFFFAOYSA-N	Phthalic acid 1,2-Benzenedicarboxylate 1,2-Benzenedicarboxylic acid Alizarinate Alizarinic acid Disodium phthalate M 2 Naphthalinate Naphthalinic acid O-Benzenedicarboxylate O-Benzenedicarboxylic acid O-Carboxybenzoate O-Carboxybenzoic acid O-Dicarboxybenzene O-Phthalate O-Phthalic acid Ortho-phthalate Ortho-phthalic acid Phthalate Phthalic acid, copper salt Phthalic acid, dipotassium salt Phthalic acid, disodium salt Phthalic acid, monobarium salt Phthalic acid, monocalcium salt Phthalic acid, monoiron (2+) salt Phthalic acid, monolead (2+) salt Phthalic acid, monopotassium salt Phthalic acid, monoruthenium salt Phthalic acid, monosodium salt Phthalic acid, potassium salt Phthalic acid, potassium, sodium salt Phthalic acid, sodium salt Phthalinate Phthalinic acid Potassium hydrogen phthalate Sunftal 20 benzene-1,2-dicarboxylic acid phthalic acid
envipath:...9d1d6aaed103 envipathM:...9d1d6aaed103 XNGIFLGASWRNHJ-UHFFFAOYSA-N	Phthalic acid IN-K2122 PA Pa (Phthalic acid)
envipath:...40504bacbe56 envipathM:...40504bacbe56 envipath:...3a5c0d6d5dcb envipathM:...3a5c0d6d5dcb XNGIFLGASWRNHJ-UHFFFAOYSA-N	Spike compound 0000184
envipath:...af180d1b4e27 envipathM:...af180d1b4e27 XNGIFLGASWRNHJ-UHFFFAOYSA-L	compound 0042668
CHEBI:30800 chebi:30800 XNGIFLGASWRNHJ-UHFFFAOYSA-M	phthalate(1-) 2-carboxybenzoate hydrogen phthalate
metacyc.compound:PHTHALATE metacycM:PHTHALATE XNGIFLGASWRNHJ-UHFFFAOYSA-L	phthalate 1,2-benzenedicarboxylic acid benzene-1,2-dicarboxylic acid o-benzenedicarboxylic acid o-dicarboxybenzene o-phthalic acid phthalic acid
CHEBI:26092 chebi:26092	phthalate phthalates
CHEBI:29069 chebi:29069 XNGIFLGASWRNHJ-UHFFFAOYSA-N	phthalic acid 1,2-Benzenedicarboxylic acid PHTHALIC ACID Phthalic acid benzene-1,2-dicarboxylic acid o-benzenedicarboxylic acid ortho-phthalic acid
hmdb:HMDB02107 chebi:14831 chebi:14832 chebi:26090 chebi:26093 chebi:44902 chebi:8174 keggC:M_C01606 seedM:M_cpd01129 vmhM:M_phtlt	secondary/obsolete/fantasy identifier