CHEBI:119630 - 4-[[[(2S,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

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ChEBI Name 4-[[[(2S,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
ChEBI ID CHEBI:119630
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C29H37N3O5
Net Charge 0
Average Mass 507.622
Monoisotopic Mass 507.27332
InChI InChI=1S/C29H37N3O5/c1-19-15-32(20(2)18-33)28(34)25-13-24(22-7-5-4-6-8-22)14-30-27(25)37-26(19)17-31(3)16-21-9-11-23(12-10-21)29(35)36/h7,9-14,19-20,26,33H,4-6,8,15-18H2,1-3H3,(H,35,36)/t19-,20+,26-/m1/s1
InChIKey PFCOQLZGWKMRNP-BVFVYWQFSA-N
SMILES C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 4-[[[(2S,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:119630) is a benzoic acids (CHEBI:22723)
Manual Xref Database
LSM-31076 LINCS
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