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

Feedback

Artemidiol

	Properties	Image
MNX_ID	MNXM119360
reference	chebi:174201
formula	C₁₃H₁₄O₄
global charge	0
mol weight	234.251
InChIKey	CRXSSRPVDGICML-UHFFFAOYSA-N
InChI	InChI=1S/C13H14O4/c1-2-10(14)12(15)11-7-8-5-3-4-6-9(8)13(16)17-11/h3-7,10,12,14-15H,2H2,1H3
SMILES	CCC(O)C(O)C1=CC2=C(C=CC=C2)C(=O)O1

MNX internals

InChI (mnx)	InChI=1/C13H14O4/c1-2-10(14)12(15)11-7-8-5-3-4-6-9(8)13(16)17-11/h3-7,10,12,14-15H,2H2,1H3/t10?,12?
SMILES (mnx)	[CH3:1][CH2:2][CH:10]([CH:12]([C:11]1=[CH:7][C:8]2=[CH:5][CH:3]=[CH:4][CH:6]=[C:9]2[C:13](=[O:16])[O:17]1)[OH:15])[OH:14]

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:174201 chebi:174201 CRXSSRPVDGICML-UHFFFAOYSA-N	Artemidiol 3-(1,2-dihydroxybutyl)isochromen-1-one
hmdb:HMDB0030648 CRXSSRPVDGICML-UHFFFAOYSA-N	Artemidiol 3-(1,2-Dihydroxybutyl)-1H-2-benzopyran-1-one 3-(1,2-dihydroxybutyl)-1H-isochromen-1-one 3-(1,2-dihydroxybutyl)isochromen-1-one
hmdb:HMDB30648	secondary/obsolete/fantasy identifier