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novobiocic acid

PropertiesImage
MNX_IDMNXM7599 Image of MNXM7599
referencechebi:73953
formulaC22H20NO6
global charge-1
mol weight394.403
InChIKeyNMCFFEJWADWZTI-UHFFFAOYSA-M
InChIInChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)/p-1
SMILESCC(C)=CCC1=CC(C(=O)NC2=C([O-])C3=C(OC2=O)C(C)=C(O)C=C3)=CC=C1O
MNX internals
InChI (mnx)InChI=1/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27) Image of MNXM7599
SMILES (mnx)[CH3:1][C:11]([CH3:2])=[CH:4][CH2:5][C:13]1=[C:17]([OH:25])[CH:8]=[CH:6][C:14]([C:21]([NH:23][C:18]2=[C:19]([OH:26])[C:15]3=[C:20]([C:12]([CH3:3])=[C:16]([OH:24])[CH:9]=[CH:7]3)[O:29][C:22]2=[O:28])=[O:27])=[CH:10]1
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
IdentifierDescription

CHEBI:73953
chebi:73953
NMCFFEJWADWZTI-UHFFFAOYSA-M 		novobiocic acid
7-hydroxy-3-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]amino}-8-methyl-2-oxo-2H-chromen-4-olate
novobiocic acid anion
novobiocic acid(1-)

sabiork.compound:14506
sabiorkM:14506
kegg.compound:C12474
keggC:C12474
NMCFFEJWADWZTI-UHFFFAOYSA-N 		Novobiocic acid

seed.compound:cpd09217
seedM:cpd09217
NMCFFEJWADWZTI-UHFFFAOYSA-M 		Novobiocic acid
N-(2,7-dihydroxy-8-methyl-4-oxo-4H-chromen-3-yl)-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide
novobiocic acid

metacyc.compound:CPD-15415
metacycM:CPD-15415
NMCFFEJWADWZTI-UHFFFAOYSA-M 		novobiocic acid
N-(2,7-dihydroxy-8-methyl-4-oxo-4H-chromen-3-yl)-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide

CHEBI:31923
chebi:31923
NMCFFEJWADWZTI-UHFFFAOYSA-N 		novobiocic acid
N-(4,7-Dihydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl)-4-hydroxy-3-(3-methyl-2-butenyl)benzamide
N-(4,7-dihydroxy-8-methyl-2-oxo-2H-chromen-3-yl)-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide
Novobiocic acid

keggC:M_C12474
seedM:M_cpd09217 		secondary/obsolete/fantasy identifier