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

Feedback

aglafolin

	Properties	Image
MNX_ID	MNXM102390
reference	chebi:65374
formula	C₂₈H₂₈O₈
global charge	0
mol weight	492.524
InChIKey	VFTGDXPPYSWBSO-GWNOIRNCSA-N
InChI	InChI=1S/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23-,25-,27+,28+/m1/s1
SMILES	COC(=O)[C@H]1[C@@H](O)[C@@]2(O)C3=C(OC)C=C(OC)C=C3O[C@@]2(C2=CC=C(OC)C=C2)[C@@H]1C1=CC=CC=C1

MNX internals

InChI (mnx)	InChI=1/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23-,25-,27+,28+/m1/s1
SMILES (mnx)	[CH3:1][O:32][C:18]1=[CH:13][CH:11]=[C:17]([C@:28]23[C@H:23]([C:16]4=[CH:8][CH:6]=[CH:5][CH:7]=[CH:9]4)[C@@H:22]([C:26](=[O:30])[O:35][CH3:4])[C@@H:25]([OH:29])[C@@:27]2([OH:31])[C:24]2=[C:20]([O:34][CH3:3])[CH:14]=[C:19]([O:33][CH3:2])[CH:15]=[C:21]2[O:36]3)[CH:10]=[CH:12]1

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:65374 chebi:65374 VFTGDXPPYSWBSO-GWNOIRNCSA-N	aglafolin aglafoline methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate methyl rocaglate