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Hepcidin-22 (human)

CAT: 0804-HY-P4372Size: 1 EachDry Ice: NoHazardous: No
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Description
Hepcidin-22 (human) is an inactive degradation product of hepcidin-25 that is present in the urine[1].
CAS Number
342790-22-1
UNSPSC
12352209
Target
Others
Type
Peptides
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/hepcidin-22-human.html
Solubility
10 mM in DMSO
Smiles
O=C(N[C@@](C(N[C@H](C(N[C@]1([H])C(N[C@]2([H])C(NCC(N[C@@](C(N[C@]3([H])C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@](C(NCC(N[C@H](C(N[C@@](C(N[C@@H](CSSC1)C(N[C@@H](CCCCN)C(N[C@H](C(O)=O)[C@H](O)C)=O)=O)=O)([H])CSSC2)=O)CCSC)=O)=O)([H])CSSC3)=O)CCCCN)=O)CO)=O)CCCNC(N)=N)=O)CC4=CN=CN4)=O)=O)([H])CSSC5)=O)=O)=O)=O)CC6=CC=CC=C6)=O)([H])[C@@H](C)CC)[C@H]5NC([C@H]([C@@H](C)CC)NC([C@H]7N(CCC7)C([C@@H](N)CC8=CC=CC=C8)=O)=O)=O
Molecular Formula
C99H151N29O25S9
Molecular Weight
2436.02
References & Citations
[1]Kroot JJ, et al. Hepcidin in human iron disorders: diagnostic implications. Clin Chem. 2011 Dec;57 (12) :1650-69.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Hepcidin-22 (human) trifluoroacetate salt
CAS Number342790-22-1
PubChem CID131852663
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-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]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 FormulaC99H151N29O25S9
Molecular Weight2436.0
XLogP-6.1
Topological Polar Surface Area1080
Hydrogen Bond Donor Count30
Hydrogen Bond Acceptor Count39
Rotatable Bond Count38
Heavy Atom Count162
Formal Charge0
Complexity4980
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)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=CC=C5)N)C(=O)N[C@H]6CSSC[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](NC6=O)CC7=CN=CN7)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)CC8=CC=CC=C8
InChI
InChI=1S/C99H151N29O25S9/c1-7-51(3)76-95(149)116-62(36-55-23-13-10-14-24-55)85(139)121-71-48-161-160-45-68(89(143)114-59(26-16-18-31-101)84(138)127-78(53(5)130)98(152)153)123-92(146)70-47-159-156-43-66(119-91(71)145)80(134)108-40-75(132)111-67(44-157-162-49-72(93(147)125-76)124-96(150)77(52(4)8-2)126-94(148)73-28-20-33-128(73)97(151)57(102)35-54-21-11-9-12-22-54)88(142)122-69-46-158-155-42-65(79(133)107-39-74(131)110-61(29-34-154-6)83(137)120-70)118-82(136)58(25-15-17-30-100)113-87(141)64(41-129)117-81(135)60(27-19-32-106-99(103)104)112-86(140)63(115-90(69)144)37-56-38-105-50-109-56/h9-14,21-24,38,50-53,57-73,76-78,129-130H,7-8,15-20,25-37,39-49,100-102H2,1-6H3,(H,105,109)(H,107,133)(H,108,134)(H,110,131)(H,111,132)(H,112,140)(H,113,141)(H,114,143)(H,115,144)(H,116,149)(H,117,135)(H,118,136)(H,119,145)(H,120,137)(H,121,139)(H,122,142)(H,123,146)(H,124,150)(H,125,147)(H,126,148)(H,127,138)(H,152,153)(H4,103,104,106)/t51-,52-,53+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,76-,77-,78-/m0/s1
InChIKey
JUTMFNVVFBPLHR-BDBOULOUSA-N
Chemical Structure
2D Structure
2D structure of Hepcidin-22 (human) trifluoroacetate salt
CAS: 342790-22-1
CID: 131852663
Formula: C99H151N29O25S9
MW: 2436.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2436.0
XLogP3-6.1
Hydrogen Bond Donor Count30
Hydrogen Bond Acceptor Count39
Rotatable Bond Count38
Exact Mass2434.8955868
Monoisotopic Mass2433.8922320
Topological Polar Surface Area1080 Ų
Heavy Atom Count162
Formal Charge0
Complexity4980
Isotope Atom Count0
Defined Atom Stereocenter Count23
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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