Gramibactin

CAT: 0013-GTR19279341-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19279341-02Size:10 mg

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Description

Gramibactin is a siderophore produced by the rhizosphere bacterium [Paraburkholderia graminis], exhibiting a high iron chelation ability with a logβ of 27.6. It efficiently supplies iron nutrients to plants and plays a crucial role in the interactions between rhizosphere microbes and plants.

CAS Number

2354380-41-7

Smiles

N (C ([C@H] (NC (CCCCCCC) =O) [C@H] (C (O) =O) O) =O) [C@@H]1C (=O) N[C@] ([C@@H] (C) O) (C (=O) N[C@H] (CCCN (N=O) O) C (=O) NCC (=O) N[C@H] (CCCN (N=O) O) C (=O) O[C@@H]1C) [H]

Molecular Formula

C32H54N10O16

Molecular Weight

834.84

Notes

For research use only.

Chemical Information

Siderophore Gramibactin

CAS Number	2354380-41-7
PubChem CID	171378539
IUPAC Name	3-[(3R,9R,12R,15S,16R)-15-[[(2R,3R)-3-carboxy-3-hydroxy-2-(octanoylamino)propanoyl]amino]-12-[(1R)-1-hydroxyethyl]-3-[3-[hydroxyimino(oxido)azaniumyl]propyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propyl-hydroxyimino-oxidoazanium
Molecular Formula	C32H54N10O16
Molecular Weight	834.8
XLogP	0
Topological Polar Surface Area	401
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	20
Heavy Atom Count	58
Formal Charge	0
Complexity	1500

SMILES

CCCCCCCC(=O)N[C@H]([C@H](C(=O)O)O)C(=O)N[C@H]1[C@H](OC(=O)[C@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@H](NC1=O)[C@@H](C)O)CCC[N+](=NO)[O-])CCC[N+](=NO)[O-])C

InChI

InChI=1S/C32H54N10O16/c1-4-5-6-7-8-13-21(44)36-25(26(46)31(51)52)30(50)38-24-18(3)58-32(53)20(12-10-15-42(57)40-55)34-22(45)16-33-27(47)19(11-9-14-41(56)39-54)35-28(48)23(17(2)43)37-29(24)49/h17-20,23-26,43,46,54-55H,4-16H2,1-3H3,(H,33,47)(H,34,45)(H,35,48)(H,36,44)(H,37,49)(H,38,50)(H,51,52)/t17-,18-,19-,20-,23-,24+,25-,26-/m1/s1

InChIKey

ZONNUJBBGHLVGY-DDAPDXDOSA-N

Chemical Structure

2D Structure

CAS: 2354380-41-7

CID: 171378539

Formula: C32H54N10O16

MW: 834.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	834.8
XLogP3	0
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	20
Exact Mass	834.37192567
Monoisotopic Mass	834.37192567
Topological Polar Surface Area	401 Å²
Heavy Atom Count	58
Formal Charge	0
Complexity	1500
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	2
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Gramibactin

Chemical Information

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