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

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ascorbigen

	Properties	Image
MNX_ID	MNXM726115
reference	chebi:64944
formula	C₁₅H₁₅NO₆
global charge	0
mol weight	305.286
InChIKey	OMSJCIOTCFHSIT-KNUOEEMSSA-N
InChI	InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1
SMILES	O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)CC1=CNC2=CC=CC=C12

MNX internals

InChI (mnx)	InChI=1/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1
SMILES (mnx)	[CH:1]1=[CH:2][CH:4]=[C:10]2[C:9](=[CH:3]1)[C:8]([CH2:5][C:14]1([OH:19])[C:13](=[O:18])[O:22][C@@H:12]3[C@@H:11]([OH:17])[CH2:7][O:21][C@@:15]31[OH:20])=[CH:6][NH:16]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:64944 chebi:64944 OMSJCIOTCFHSIT-KNUOEEMSSA-N	ascorbigen (3aS,6S,6aR)-3,3a,6-trihydroxy-3-(1H-indol-3-ylmethyl)tetrahydrofuro[3,2-b]furan-2(3H)-one indol-3-ylmethyl-ascorbate
metacyc.compound:CPDQT-426 metacycM:CPDQT-426 seed.compound:cpd26648 seedM:cpd26648 OMSJCIOTCFHSIT-KNUOEEMSSA-N	ascorbigen indol-3-ylmethyl-ascorbate
seedM:M_cpd26648	secondary/obsolete/fantasy identifier