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

Feedback

Samin

	Properties	Image
MNX_ID	MNXM130471
reference	chebi:174293
formula	C₁₃H₁₄O₅
global charge	0
mol weight	250.25
InChIKey	DRUQKRWRXOUEGS-NGERZBJRSA-N
InChI	InChI=1S/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2/t8-,9-,12+,13-/m0/s1
SMILES	O[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2C1=CC=C2OCOC2=C1

MNX internals

InChI (mnx)	InChI=1/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2/t8-,9-,12+,13-/m0/s1
SMILES (mnx)	[CH:1]1=[CH:2][C:10]2=[C:11]([CH:3]=[C:7]1[C@@H:12]1[C@H:8]3[CH2:4][O:16][C@H:13]([OH:14])[C@H:9]3[CH2:5][O:15]1)[O:18][CH2:6][O:17]2

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:174293 chebi:174293 DRUQKRWRXOUEGS-NGERZBJRSA-N	Samin (3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-6-ol
hmdb:HMDB0038926 DRUQKRWRXOUEGS-UHFFFAOYSA-N	Samin 4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-ol
hmdb:HMDB38926	secondary/obsolete/fantasy identifier