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Pseudoalterobactin A

CAT: 0013-GTR19266059-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19266059-01Size:10 mg
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Description
Pseudoalterobactin A is a siderophore with a high affinity for iron ions.
CAS Number
691850-60-9
Field of Research
Infectious Disease & Virology
Smiles
C (NCCCCC (C (CC (NC (C (NC (C (NC1C (=O) NC (CCCCN) C (=O) NC (C (C (O) =O) O) C (=O) NCC (=O) NCCCC1) =O) C (C (O) =O) O) =O) CC (N) =O) =O) O) N) (=O) C2=C (O) C (O) =C (S (=O) (=O) O) C=C2
Molecular Formula
C41H63N11O21S
Molecular Weight
1078.06
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Pseudoalterobactin A

Pseudoalterobactin A is a peptide.

CAS Number691850-60-9
PubChem CID11434714
IUPAC Name3-[[4-amino-2-[[4-amino-8-[(2,3-dihydroxy-4-sulfobenzoyl)amino]-3-hydroxyoctanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(4-aminobutyl)-6-[carboxy(hydroxy)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-hydroxy-4-oxobutanoic acid
Molecular FormulaC41H63N11O21S
Molecular Weight1078.1
XLogP-10.3
Topological Polar Surface Area566
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count23
Rotatable Bond Count25
Heavy Atom Count74
Formal Charge0
Complexity2120
SMILES
C1CCNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(C1)NC(=O)C(C(C(=O)O)O)NC(=O)C(CC(=O)N)NC(=O)CC(C(CCCCNC(=O)C2=C(C(=C(C=C2)S(=O)(=O)O)O)O)N)O)CCCCN)C(C(=O)O)O
InChI
InChI=1S/C41H63N11O21S/c42-12-4-1-8-21-36(63)51-28(32(59)40(67)68)38(65)47-17-27(56)45-13-6-3-9-20(35(62)49-21)50-39(66)29(33(60)41(69)70)52-37(64)22(15-25(44)54)48-26(55)16-23(53)19(43)7-2-5-14-46-34(61)18-10-11-24(74(71,72)73)31(58)30(18)57/h10-11,19-23,28-29,32-33,53,57-60H,1-9,12-17,42-43H2,(H2,44,54)(H,45,56)(H,46,61)(H,47,65)(H,48,55)(H,49,62)(H,50,66)(H,51,63)(H,52,64)(H,67,68)(H,69,70)(H,71,72,73)
InChIKey
ULYRNACUAOJJBY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pseudoalterobactin A
CAS: 691850-60-9
CID: 11434714
Formula: C41H63N11O21S
MW: 1078.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1078.1
XLogP3-10.3
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count23
Rotatable Bond Count25
Exact Mass1077.39206923
Monoisotopic Mass1077.39206923
Topological Polar Surface Area566 Ų
Heavy Atom Count74
Formal Charge0
Complexity2120
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count9
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N14943Pseudoalterobactin A
TN11378-01Pseudoalterobactin B

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