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

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(-)-yatein

	Properties	Image
MNX_ID	MNXM50741
reference	chebi:4553
formula	C₂₂H₂₄O₇
global charge	0
mol weight	400.427
InChIKey	GMLDZDDTZKXJLU-JKSUJKDBSA-N
InChI	InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
SMILES	COC1=CC(C[C@H]2C(=O)OC[C@@H]2CC2=CC3=C(C=C2)OCO3)=CC(OC)=C1OC

MNX internals

InChI (mnx)	InChI=1/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
SMILES (mnx)	[CH3:1][O:24][C:19]1=[C:21]([O:26][CH3:3])[C:20]([O:25][CH3:2])=[CH:10][C:14]([CH2:7][C@@H:16]2[C@@H:15]([CH2:6][C:13]3=[CH:8][C:18]4=[C:17]([CH:5]=[CH:4]3)[O:28][CH2:12][O:29]4)[CH2:11][O:27][C:22]2=[O:23])=[CH:9]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:4553 chebi:4553 GMLDZDDTZKXJLU-JKSUJKDBSA-N	(-)-yatein (-)-Deoxypodorhizone (3R,4R)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one Yatein dihydroanhydropodorhizol
metacyc.compound:CPD-17595 metacycM:CPD-17595 GMLDZDDTZKXJLU-JKSUJKDBSA-N	(-)-yatein (3R,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one deoxypodorhizone dihydroanhydropodorhizol
kegg.compound:C10557 keggC:C10557 GMLDZDDTZKXJLU-JKSUJKDBSA-N	Dihydroanhydropodorhizol (-)-Yatein (3R,4R)-4-(1,3-Benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzyl)dihydrofuran-2(3H)-one Yatein
seed.compound:cpd07443 seedM:cpd07443 GMLDZDDTZKXJLU-JKSUJKDBSA-N	Dihydroanhydropodorhizol (-)-yatein (3R,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one deoxypodorhizone dihydroanhydropodorhizol
keggC:M_C10557 seedM:M_cpd07443	secondary/obsolete/fantasy identifier