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

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pentalenolactone

MNXM20345 is deprecated and here replaced by MNXM732312
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM732312
reference	chebi:70790
formula	C₁₅H₁₅O₅
global charge	-1
mol weight	275.28
InChIKey	NUPNVWUYFVEAIT-UJJBCWTCSA-M
InChI	InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10-,11+,14-,15-/m1/s1
SMILES	CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C

MNX internals

InChI (mnx)	InChI=1/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/t8-,10-,11+,14-,15-/m1/s1
SMILES (mnx)	[CH3:1][C:7]1=[CH:4][C@@:14]23[C@H:10]([CH:3]=[C:9]([C:12](=[O:16])[OH:17])[C@@H:11]2[CH2:5][O:19][C:13](=[O:18])[C@:15]32[CH2:6][O:20]2)[C@@H:8]1[CH3:2]

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:70790 chebi:70790 NUPNVWUYFVEAIT-UJJBCWTCSA-M	pentalenolactone (2R,4a'S,7'S,7a'R,9a'R)-6',7'-dimethyl-3'-oxo-1',7',7a',9a'-tetrahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylate arenaemycin E pentalenolactone anion pentalenolactone(1-)
seed.compound:cpd23963 seedM:cpd23963 NUPNVWUYFVEAIT-UJJBCWTCSA-M	PA 132 arenaemycin E pentalenolactone
lipidmaps:LMPR0103740003 lipidmapsM:LMPR0103740003 NUPNVWUYFVEAIT-UJJBCWTCSA-N	Pentalenolactone
seed.compound:cpd31088 seedM:cpd31088 kegg.compound:C20407 keggC:C20407 NUPNVWUYFVEAIT-UJJBCWTCSA-M NUPNVWUYFVEAIT-UJJBCWTCSA-N	Pentalenolactone Arenaemycin E
CHEBI:70816 chebi:70816 NUPNVWUYFVEAIT-UJJBCWTCSA-N	pentalenolactone (2R,4a'S,7'S,7a'R,9a'R)-6',7'-dimethyl-3'-oxo-1',7',7a',9a'-tetrahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid Arenemycine PA-132 arenaemycin E
metacyc.compound:CPD-13619 metacycM:CPD-13619 NUPNVWUYFVEAIT-UJJBCWTCSA-M	pentalenolactone PA 132 arenaemycin E
keggC:M_C20407 seedM:M_cpd23963 seedM:M_cpd31088	secondary/obsolete/fantasy identifier