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Agrobactin

CAT: 0013-GTR19248470-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19248470-02Size:10 mg
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Description
Agrobactin is a catecholate siderophore utilized by microbes for iron acquisition. This compound is a valuable research tool for studying bacterial iron metabolism, siderophore-mediated transport, and microbial virulence in both in vitro and in vivo experimental models.
CAS Number
70393-50-9
Smiles
OC1=C (C2=N[C@H] (C (N (CCCNC (=O) C3=C (O) C (O) =CC=C3) CCCCNC (=O) C4=C (O) C (O) =CC=C4) =O) [C@@H] (C) O2) C=CC=C1O
Molecular Formula
C32H36N4O10
Molecular Weight
636.649
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Agrobactin

Agrobactin is a member of salicylamides.

CAS Number70393-50-9
PubChem CID172540
IUPAC Name(4S,5R)-N-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
Molecular FormulaC32H36N4O10
Molecular Weight636.6
XLogP3.6
Topological Polar Surface Area221
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Heavy Atom Count46
Formal Charge0
Complexity1060
SMILES
C[C@@H]1[C@H](N=C(O1)C2=C(C(=CC=C2)O)O)C(=O)N(CCCCNC(=O)C3=C(C(=CC=C3)O)O)CCCNC(=O)C4=C(C(=CC=C4)O)O
InChI
InChI=1S/C32H36N4O10/c1-18-25(35-31(46-18)21-10-6-13-24(39)28(21)42)32(45)36(17-7-15-34-30(44)20-9-5-12-23(38)27(20)41)16-3-2-14-33-29(43)19-8-4-11-22(37)26(19)40/h4-6,8-13,18,25,37-42H,2-3,7,14-17H2,1H3,(H,33,43)(H,34,44)/t18-,25+/m1/s1
InChIKey
BWPMKVHHFNGYEN-CJAUYULYSA-N
Chemical Structure
2D Structure
2D structure of Agrobactin
CAS: 70393-50-9
CID: 172540
Formula: C32H36N4O10
MW: 636.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight636.6
XLogP33.6
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Exact Mass636.24314336
Monoisotopic Mass636.24314336
Topological Polar Surface Area221 Ų
Heavy Atom Count46
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N14935Agrobactin

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