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desmethyldescarbamoylnovobiocin

PropertiesImage
MNX_IDMNXM7279 Image of MNXM7279
referencechebi:73957
formulaC29H32NO10
global charge-1
mol weight554.572
InChIKeyZCIRPBAEIIAERP-ZJTSJXPUSA-M
InChIInChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/p-1/t22-,23+,25+,28+/m0/s1
SMILESCC(C)=CCC1=C(O)C=CC(C(=O)NC2=C([O-])C3=CC=C(O[C@@H]4OC(C)(C)[C@H](O)[C@@H](O)[C@H]4O)C(C)=C3OC2=O)=C1
MNX internals
InChI (mnx)InChI=1/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/t22-,23+,25+,28+/m0/s1 Image of MNXM7279
SMILES (mnx)[CH3:1][C:13]([CH3:2])=[CH:6][CH2:7][C:15]1=[C:18]([OH:31])[CH:10]=[CH:8][C:16]([C:26]([NH:30][C:20]2=[C:21]([OH:32])[C:17]3=[C:24]([C:14]([CH3:3])=[C:19]([O:38][C@H:28]4[C@H:23]([OH:34])[C@H:22]([OH:33])[C@@H:25]([OH:35])[C:29]([CH3:4])([CH3:5])[O:40]4)[CH:11]=[CH:9]3)[O:39][C:27]2=[O:37])=[O:36])=[CH:12]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:73957
chebi:73957
ZCIRPBAEIIAERP-ZJTSJXPUSA-M 		desmethyldescarbamoylnovobiocin
3-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]amino}-8-methyl-2-oxo-7-{[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-2H-chromen-4-olate
demethyldecarbamoylnovobiocin(1-)
desmethyldescarbamoylnovobiocin(1-)

kegg.compound:C12475
keggC:C12475
ZCIRPBAEIIAERP-ZJTSJXPUSA-N 		Demethyldecarbamoylnovobiocin

sabiork.compound:14507
sabiorkM:14507
ZCIRPBAEIIAERP-ZJTSJXPUSA-N 		Desmethyldescarbamoylnovobiocin

seed.compound:cpd09218
seedM:cpd09218
ZCIRPBAEIIAERP-ZJTSJXPUSA-M 		Desmethyldescarbamoylnovobiocin
N-{7-[(6-deoxy-5-methyl-?-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide
demethyldecarbamoyl novobiocin

metacyc.compound:CPD-15420
metacycM:CPD-15420
ZCIRPBAEIIAERP-ZJTSJXPUSA-M 		demethyldecarbamoyl novobiocin
N-{7-[(6-deoxy-5-methyl-?-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide

CHEBI:31469
chebi:31469
ZCIRPBAEIIAERP-ZJTSJXPUSA-N 		desmethyldescarbamoylnovobiocin
Desmethyldescarbamoylnovobiocin
N-{7-[(6-deoxy-5-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
demethyldecarbamoylnovobiocin

keggC:M_C12475
seedM:M_cpd09218 		secondary/obsolete/fantasy identifier