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Miraculin (1-20)

CAT: 0804-HY-P3721Size: 1 EachDry Ice: NoHazardous: No
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Description
Miraculin (1-20) is a peptide, comprised of 20 amino acids[1].
CAS Number
198694-37-0
UNSPSC
12352209
Target
Others
Type
Peptides
Related Pathways
Others
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/miraculin-1-20.html
Solubility
10 mM in DMSO
Smiles
O=C([C@H]1N(CCC1)C([C@H](C)NC([C@H](CO)NC([C@@H](N)CC(O)=O)=O)=O)=O)N[C@@H](CC(N)=O)C(N2[C@@H](CCC2)C(N[C@@H](C(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CC(O)=O)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(O)=O)C(NCC(N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CC(C)C)C(N[C@@H](CCCNC(N)=N)C(N[C@@H]([C@H](O)C)C(NCC(N[C@@H]([C@H](O)C)C(N[C@H](C(O)=O)CC(N)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O
Molecular Formula
C88H146N26O34
Molecular Weight
2112.25
References & Citations
[1]Brouwer JN, et al. The sweetness-inducing effect of miraculin; behavioural and neurophysiological experiments in the rhesus monkey Macaca mulatta. J Physiol. 1983 Apr;337:221-40.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Miraculin (1-20)
CAS Number198694-37-0
PubChem CID131636884
IUPAC Name(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S,3R)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
Molecular FormulaC88H146N26O34
Molecular Weight2112.3
XLogP-14.9
Topological Polar Surface Area983
Hydrogen Bond Donor Count32
Hydrogen Bond Acceptor Count37
Rotatable Bond Count69
Heavy Atom Count148
Formal Charge0
Complexity4720
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C88H146N26O34/c1-12-41(8)67(111-77(137)52(34-65(128)129)103-76(136)50(29-39(4)5)104-82(142)66(40(6)7)110-80(140)57-21-17-27-114(57)86(146)53(31-58(91)118)106-79(139)56-20-16-26-113(56)85(145)42(9)98-78(138)55(37-115)108-70(130)45(90)30-63(124)125)83(143)105-51(33-64(126)127)71(131)96-35-60(120)99-48(22-23-62(122)123)73(133)100-46(18-13-14-24-89)72(132)102-49(28-38(2)3)75(135)101-47(19-15-25-95-88(93)94)74(134)112-68(43(10)116)81(141)97-36-61(121)109-69(44(11)117)84(144)107-54(87(147)148)32-59(92)119/h38-57,66-69,115-117H,12-37,89-90H2,1-11H3,(H2,91,118)(H2,92,119)(H,96,131)(H,97,141)(H,98,138)(H,99,120)(H,100,133)(H,101,135)(H,102,132)(H,103,136)(H,104,142)(H,105,143)(H,106,139)(H,107,144)(H,108,130)(H,109,121)(H,110,140)(H,111,137)(H,112,134)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,147,148)(H4,93,94,95)/t41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,66-,67-,68-,69-/m0/s1
InChIKey
PCRSVXUTPHCEOJ-WWEZIHIXSA-N
Chemical Structure
2D Structure
2D structure of Miraculin (1-20)
CAS: 198694-37-0
CID: 131636884
Formula: C88H146N26O34
MW: 2112.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2112.3
XLogP3-14.9
Hydrogen Bond Donor Count32
Hydrogen Bond Acceptor Count37
Rotatable Bond Count69
Exact Mass2111.0494758
Monoisotopic Mass2111.0494758
Topological Polar Surface Area983 Ų
Heavy Atom Count148
Formal Charge0
Complexity4720
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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