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Hepcidin-20 (human)

CAT: 0931-T76585-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T76585-01Size:5 mg
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CAS Number
342790-23-2
Target
Antifungal, Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
Hepcidin-20 (human), a peptide characterized by its histidine content, cysteine-rich composition, and β-sheet structure, exhibits antifungal properties. Furthermore, it effectively inhibits biofilm formation and disrupts the metabolism of bacterial cells in both polysaccharide intercellular adhesin (PIA) -positive and PIA-negative strains [1] [2] [3].
Smiles
[H][C@]12CSSC[C@]([H])(NC(=O)[C@]3([H])CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@]4([H])CSSC[C@H](NC(=O)[C@]([H])(CSSC[C@]([H])(NC4=O)C(=O)NCC(=O)N3)NC(=O)[C@H](CCSC)NC(=O)CNC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N2
Molecular Formula
C85H135N27O23S9
Molecular Weight
2191.73
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Hepcidin-20 (human)
CAS Number342790-23-2
PubChem CID131852664
IUPAC Name(2S,3R)-2-[[(2S)-6-amino-2-[[(1R,4R,7S,10S,13S,16S,19R,25S,28R,31R,36R,39S,42S,45R,55R)-16-(4-aminobutyl)-45-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-39-benzyl-42-[(2S)-butan-2-yl]-10-(3-carbamimidamidopropyl)-13-(hydroxymethyl)-7-(1H-imidazol-5-ylmethyl)-25-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,51,54,61-hexadecaoxo-33,34,47,48,57,58,63,64-octathia-3,6,9,12,15,18,21,24,27,30,37,40,43,50,53,60-hexadecazatetracyclo[26.21.10.44,19.236,55]pentahexacontane-31-carbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
Molecular FormulaC85H135N27O23S9
Molecular Weight2191.8
XLogP-7.5
Topological Polar Surface Area1030
Hydrogen Bond Donor Count29
Hydrogen Bond Acceptor Count37
Rotatable Bond Count33
Heavy Atom Count144
Formal Charge0
Complexity4330
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H]3CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H]([C@@H](C)CC)N)C(=O)N[C@H]4CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N3)CCSC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CC5=CN=CN5)CCCNC(=N)N)CO)CCCCN)NC2=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)CC6=CC=CC=C6
InChI
InChI=1S/C85H135N27O23S9/c1-7-42(3)64(88)82(132)110-61-40-144-139-35-56-76(126)108-58-37-140-137-33-54(104-70(120)47(19-12-14-23-86)99-75(125)53(32-113)103-69(119)49(21-16-25-92-85(89)90)98-74(124)52(101-78(58)128)28-46-29-91-41-95-46)67(117)93-30-62(115)96-50(22-26-136-6)71(121)106-59-38-141-138-34-55(68(118)94-31-63(116)97-56)105-79(129)60(107-73(123)51(27-45-17-10-9-11-18-45)102-83(133)65(43(4)8-2)111-81(61)131)39-143-142-36-57(109-80(59)130)77(127)100-48(20-13-15-24-87)72(122)112-66(44(5)114)84(134)135/h9-11,17-18,29,41-44,47-61,64-66,113-114H,7-8,12-16,19-28,30-40,86-88H2,1-6H3,(H,91,95)(H,93,117)(H,94,118)(H,96,115)(H,97,116)(H,98,124)(H,99,125)(H,100,127)(H,101,128)(H,102,133)(H,103,119)(H,104,120)(H,105,129)(H,106,121)(H,107,123)(H,108,126)(H,109,130)(H,110,132)(H,111,131)(H,112,122)(H,134,135)(H4,89,90,92)/t42-,43-,44+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-,65-,66-/m0/s1
InChIKey
KCGSCDOCNSLUQM-BJMJBLFRSA-N
Chemical Structure
2D Structure
2D structure of Hepcidin-20 (human)
CAS: 342790-23-2
CID: 131852664
Formula: C85H135N27O23S9
MW: 2191.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2191.8
XLogP3-7.5
Hydrogen Bond Donor Count29
Hydrogen Bond Acceptor Count37
Rotatable Bond Count33
Exact Mass2189.7710542
Monoisotopic Mass2189.7710542
Topological Polar Surface Area1030 Ų
Heavy Atom Count144
Formal Charge0
Complexity4330
Isotope Atom Count0
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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