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

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(-)-bursehernin

	Properties	Image
MNX_ID	MNXM148982
reference	chebi:90893
formula	C₂₁H₂₂O₆
global charge	0
mol weight	370.401
InChIKey	IYBDDRJHJMFFBB-JKSUJKDBSA-N
InChI	InChI=1S/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1
SMILES	COC1=CC=C(C[C@H]2C(=O)OC[C@@H]2CC2=CC=C3OCOC3=C2)C=C1OC

MNX internals

InChI (mnx)	InChI=1/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1
SMILES (mnx)	[CH3:1][O:23][C:17]1=[C:19]([O:24][CH3:2])[CH:9]=[C:14]([CH2:8][C@@H:16]2[C@@H:15]([CH2:7][C:13]3=[CH:10][C:20]4=[C:18]([CH:6]=[CH:4]3)[O:26][CH2:12][O:27]4)[CH2:11][O:25][C:21]2=[O:22])[CH:3]=[CH:5]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:90893 chebi:90893 IYBDDRJHJMFFBB-JKSUJKDBSA-N	(-)-bursehernin (-)-5'-desmethoxy-yatein (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxybenzyl)dihydrofuran-2(3H)-one (3R-trans)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]dihydro-2(3H)-furanone (R,R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxybenzyl)dihydrofuran-2(3H)-one bursehernin
seed.compound:cpd33456 seedM:cpd33456 IYBDDRJHJMFFBB-JKSUJKDBSA-N	(-)-5'-desmethoxy-yatein (-)-bursehernin (3R,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
metacyc.compound:CPD-17599 metacycM:CPD-17599 IYBDDRJHJMFFBB-JKSUJKDBSA-N	(-)-bursehernin (-)-5'-desmethoxy-yatein (3R,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
kegg.compound:C21183 keggC:C21183 IYBDDRJHJMFFBB-JKSUJKDBSA-N	Bursehernin (-)-Bursehernin (3R,4R)-4-(2H-1,3-Benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
keggC:M_C21183 seedM:M_cpd33456	secondary/obsolete/fantasy identifier