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HQGLPQEVLNENLLR

CAT: 0804-HY-P11570Size: 1 EachDry Ice: NoHazardous: No
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Description
HQGLPQEVLNENLLR is a peptide from milk proteins. HQGLPQEVLNENLLR can be used as a marker peptide for the detection of milk allergens using UHPLC-MS/MS[1].
CAS Number
117611-70-8
UNSPSC
12352209
Target
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Others
Smiles
O=C(N[C@@H](CCC(N)=O)C(NCC(N[C@@H](CC(C)C)C(N1[C@@H](CCC1)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](C(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CC(N)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CCCNC(N)=N)C(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)[C@H](CC2=CNC=N2)N
Molecular Formula
C76H126N24O24
Molecular Weight
1759.96
References & Citations
[1]Planque M, et al. Advances in ultra-high performance liquid chromatography coupled to tandem mass spectrometry for sensitive detection of several food allergens in complex and processed foodstuffs. J Chromatogr A. 2016 Sep 16;1464:115-23.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

(4S)-4-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CAS Number117611-70-8
PubChem CID178421432
IUPAC Name(4S)-4-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC76H126N24O24
Molecular Weight1760.0
XLogP-7.8
Topological Polar Surface Area799
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count27
Rotatable Bond Count60
Heavy Atom Count124
Formal Charge0
Complexity3770
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC2=CN=CN2)N
InChI
InChI=1S/C76H126N24O24/c1-35(2)25-47(67(115)93-46(75(123)124)13-11-23-85-76(82)83)94-68(116)48(26-36(3)4)95-71(119)51(31-57(81)104)96-65(113)44(17-21-59(106)107)91-70(118)50(30-56(80)103)97-69(117)49(27-37(5)6)98-73(121)61(39(9)10)99-66(114)45(18-22-60(108)109)90-64(112)43(16-20-55(79)102)92-72(120)53-14-12-24-100(53)74(122)52(28-38(7)8)88-58(105)33-86-63(111)42(15-19-54(78)101)89-62(110)41(77)29-40-32-84-34-87-40/h32,34-39,41-53,61H,11-31,33,77H2,1-10H3,(H2,78,101)(H2,79,102)(H2,80,103)(H2,81,104)(H,84,87)(H,86,111)(H,88,105)(H,89,110)(H,90,112)(H,91,118)(H,92,120)(H,93,115)(H,94,116)(H,95,119)(H,96,113)(H,97,117)(H,98,121)(H,99,114)(H,106,107)(H,108,109)(H,123,124)(H4,82,83,85)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,61-/m0/s1
InChIKey
PWTFGDZBKFQFNK-FYRKZJRHSA-N
Chemical Structure
2D Structure
2D structure of (4S)-4-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CAS: 117611-70-8
CID: 178421432
Formula: C76H126N24O24
MW: 1760.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1760.0
XLogP3-7.8
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count27
Rotatable Bond Count60
Exact Mass1758.93768098
Monoisotopic Mass1758.93768098
Topological Polar Surface Area799 Ų
Heavy Atom Count124
Formal Charge0
Complexity3770
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19150472-01HQGLPQEVLNENLLR
PP42760-01H-HQGLPQEVLNENLLR-OH

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