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

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CAI-1

	Properties	Image
MNX_ID	MNXM45189
reference	chebi:80629
formula	C₁₃H₂₆O₂
global charge	0
mol weight	214.349
InChIKey	OWRHIIOUJRCXDH-LBPRGKRZSA-N
InChI	InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m0/s1
SMILES	CCCCCCCCCC(=O)[C@@H](O)CC

MNX internals

InChI (mnx)	InChI=1/C13H26O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m0/s1
SMILES (mnx)	[CH3:1][CH2:3][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][C:13]([C@H:12]([CH2:4][CH3:2])[OH:14])=[O:15]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:80629 chebi:80629 kegg.compound:C16640 keggC:C16640 OWRHIIOUJRCXDH-LBPRGKRZSA-N	CAI-1 Cholerae autoinducer-1
metacyc.compound:CPD-10786 metacycM:CPD-10786 seed.compound:cpd16444 seedM:cpd16444 OWRHIIOUJRCXDH-LBPRGKRZSA-N	CAI-1 (S)-3-hydroxytridecan-4-one Cholerae autoinducer-1
keggC:M_C16640 seedM:M_cpd16444	secondary/obsolete/fantasy identifier