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novobiocin

PropertiesImage
MNX_IDMNXM65002 Image of MNXM65002
referencechebi:71339
formulaC31H35N2O11
global charge-1
mol weight611.624
InChIKeyYJQPYGGHQPGBLI-KGSXXDOSSA-M
InChIInChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/p-1/t23-,25+,26-,29-/m1/s1
SMILESCO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=CC=C3C([O-])=C(NC(=O)C4=CC(CC=C(C)C)=C(O)C=C4)C(=O)OC3=C2C)OC1(C)C
MNX internals
InChI (mnx)InChI=1/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1 Image of MNXM65002
SMILES (mnx)[CH3:1][C:14]([CH3:2])=[CH:7][CH2:8][C:16]1=[C:19]([OH:34])[CH:11]=[CH:9][C:17]([C:27]([NH:33][C:21]2=[C:22]([OH:35])[C:18]3=[C:24]([C:15]([CH3:3])=[C:20]([O:41][C@H:29]4[C@H:23]([OH:36])[C@H:25]([O:43][C:30](=[NH:32])[OH:39])[C@@H:26]([O:40][CH3:6])[C:31]([CH3:4])([CH3:5])[O:44]4)[CH:12]=[CH:10]3)[O:42][C:28]2=[O:38])=[O:37])=[CH:13]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:71339
chebi:71339
YJQPYGGHQPGBLI-KGSXXDOSSA-M 		novobiocin
novobiocin anion
novobiocin(1-)

bigg.metabolite:novbcn
biggM:novbcn
kegg.compound:C05080
keggC:C05080
YJQPYGGHQPGBLI-KGSXXDOSSA-N 		Novobiocin
hmdb:HMDB0015185
YJQPYGGHQPGBLI-KGSXXDOSSA-N 		Novobiocin
(3R,4S,5R,6R)-5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate
Antibiotic pa-93
Calcium, novobiocin
Crystallinic acid
Monosodium salt novobiocin
N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-b-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide
N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide
NOV
Novobiocin calcium
Novobiocin sodium
Novobiocin, monosodium salt
Novobiocina
Novobiocine
Novobiocinum
Sodium, novobiocin
Streptonivicin
novobiocin

seed.compound:cpd03032
seedM:cpd03032
YJQPYGGHQPGBLI-KGSXXDOSSA-M 		Novobiocin
novobiocin

metacyc.compound:CPD-15417
metacycM:CPD-15417
YJQPYGGHQPGBLI-KGSXXDOSSA-M 		novobiocin

CHEBI:28368
chebi:28368
YJQPYGGHQPGBLI-KGSXXDOSSA-N 		novobiocin
N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide
Novobiocin
novobiocina
novobiocine
novobiocinum

hmdb:HMDB15185
chebi:25597
chebi:44505
chebi:7644
biggM:M_novbcn
keggC:M_C05080
seedM:M_cpd03032 		secondary/obsolete/fantasy identifier