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

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(S)-usnate

MNXM3387 is deprecated and here replaced by MNXM1369157
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1369157
reference	chebi:57266
formula	C₁₈H₁₄O₇
global charge	-2
mol weight	342.303
InChIKey	WEYVVCKOOFYHRW-GOSISDBHSA-L
InChI	InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/p-2/t18-/m1/s1
SMILES	CC(=O)C1=C([O-])C=C2OC3=C(C(C)=O)C(O)=C(C)C([O-])=C3[C@]2(C)C1=O

MNX internals

InChI (mnx)	InChI=1/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1
SMILES (mnx)	[CH3:1][C:6]1=[C:14]([OH:22])[C:12]([C:8]([CH3:3])=[O:20])=[C:16]2[C:13](=[C:15]1[OH:23])[C@@:18]1([CH3:4])[C:10](=[CH:5][C:9]([OH:21])=[C:11]([C:7]([CH3:2])=[O:19])[C:17]1=[O:24])[O:25]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57266 chebi:57266 WEYVVCKOOFYHRW-GOSISDBHSA-L	(S)-usnate (-)-usnic acid(2-) (9aS)-4,8-diacetyl-3-hydroxy-2,9a-dimethyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-1,7-diolate
lipidmaps:LMPK13060002 lipidmapsM:LMPK13060002 WEYVVCKOOFYHRW-GOSISDBHSA-N	(-)-Usnic acid
kegg.compound:C10101 keggC:C10101 WEYVVCKOOFYHRW-GOSISDBHSA-N	(-)-Usnic acid (S)-Usnate (S)-Usnic acid
metacyc.compound:CPD-7411 metacycM:CPD-7411 WEYVVCKOOFYHRW-GOSISDBHSA-L	(-)-usnate (S)-usnate usnein usniacin usnic acid usninsaeure usno
CHEBI:122 chebi:122 WEYVVCKOOFYHRW-GOSISDBHSA-N	(-)-usnic acid (-)-Usnic acid (9bS)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one (S)-Usnic acid (S)-usnate
keggC:M_C10101	secondary/obsolete/fantasy identifier