Mycobactin J
AlkaPlorer ID: AK067673
Synonym: None
IUPAC Name: [(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-hexadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
Structure
SMILES: CCCCCCCCCCCCC/C=C\C(=O)N(O)CCCC[C@H](N=C(O)[C@H]1N=C(C2=CC=CC=C2)O[C@@H]1C)C(=O)O[C@H](CC)[C@H](C)C(O)=N[C@H]1CCCCN(O)C1=O
InChI: InChI=1S/C45H71N5O9/c1-5-7-8-9-10-11-12-13-14-15-16-17-21-30-39(51)49(56)31-24-23-29-37(47-42(53)40-34(4)58-43(48-40)35-26-19-18-20-27-35)45(55)59-38(6-2)33(3)41(52)46-36-28-22-25-32-50(57)44(36)54/h18-21,26-27,30,33-34,36-38,40,56-57H,5-17,22-25,28-29,31-32H2,1-4H3,(H,46,52)(H,47,53)/b30-21-/t33-,34+,36-,37-,38+,40-/m0/s1
InChIKey: WWLHPLBUIBTYIH-LIPSAQSSSA-N
Reference
Structure and absolute configuration of mycobactin J
PubChem CID: 139585499
LOTUS: LTS0123436
{NPAtlas: NPA008610
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Mycobacterium avium | Mycobacterium | Mycobacteriaceae | Mycobacteriales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 826.0889999999998
TPSA？: 194.15
MolLogP？: 8.875700000000004
Number of H-Donors: 4
Number of H-Acceptors: 10
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|