Molecule

Heterobactin A

AlkaPlorer ID: AK052826

Synonym: None

IUPAC Name: N-[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-1-[[2-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]-2,3-dihydroxybenzamide

Structure

SMILES: N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O

InChI: InChI=1S/C27H33N7O10/c28-27(33-24(41)15-6-2-10-19(36)22(15)39)29-11-3-7-16(32-23(40)14-5-1-9-18(35)21(14)38)25(42)30-13-20(37)31-17-8-4-12-34(44)26(17)43/h1-2,5-6,9-10,16-17,35-36,38-39,44H,3-4,7-8,11-13H2,(H,30,42)(H,31,37)(H,32,40)(H3,28,29,33,41)/t16-,17+/m1/s1

InChIKey: SDUJQEWEVFATFH-SJORKVTESA-N

Reference

Structural Characterization of the Heterobactin Siderophores from <i>Rhodococcus erythropolis</i> PR4 and Elucidation of Their Biosynthetic Machinery

PubChem CID: 139584061

LOTUS: LTS0100459

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NPAtlas: NPA003464

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Rhodococcus erythropolis	Rhodococcus	Nocardiaceae	Mycobacteriales	Actinomycetes	Actinomycetota	None	Bacteria

Properties Information

Molecule Weight: 615.6

TPSA？: 287.7

MolLogP？: 1.7847699999999995

Number of H-Donors: 11

Number of H-Acceptors: 10

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi