beta-Endorphin, tyr(31)
PubChem CID
129010994
Structure
Molecular Formula
Synonyms
- Tyr(31)-beta-endorphin
- Tyrosine-31beta-endorphin
- 31-Tyrosyl-beta-endorphin
- beta-Endorphin, tyr(31)
- 27-L-Tyrosine-31-L-tyrosine-beta-Endorphin (sheep)
Molecular Weight
3499.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2017-07-02
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
SVG Image
IUPAC Condensed
H-Tyr-Gly-Gly-Phe-Met-Thr-Ser-Glu-Lys-Ser-Gln-Thr-Pro-Leu-Val-Thr-Leu-Phe-Lys-Asn-Ala-Ile-Ile-Lys-Asn-Ala-Tyr-Lys-Lys-Gly-Tyr-OH
Sequence
YGGFMTSEKSQTPLVTLFKNAIIKNAYKKGY
PLN
H-YGGFMTSEKSQTPLVTLFKNAIIKNAYKKGY-OH
HELM
PEPTIDE1{Y.G.G.F.M.T.S.E.K.S.Q.T.P.L.V.T.L.F.K.N.A.I.I.K.N.A.Y.K.K.G.Y}$$$$
IUPAC
L-tyrosyl-glycyl-glycyl-L-phenylalanyl-L-methionyl-L-threonyl-L-seryl-L-alpha-glutamyl-L-lysyl-L-seryl-L-glutaminyl-L-threonyl-L-prolyl-L-leucyl-L-valyl-L-threonyl-L-leucyl-L-phenylalanyl-L-lysyl-L-asparagyl-L-alanyl-L-isoleucyl-L-isoleucyl-L-lysyl-L-asparagyl-L-alanyl-L-tyrosyl-L-lysyl-L-lysyl-glycyl-L-tyrosine
(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C162H253N39O45S/c1-17-87(9)130(157(240)186-107(44-29-34-67-167)141(224)190-116(77-123(170)211)146(229)175-89(11)135(218)187-114(75-97-48-54-100(208)55-49-97)150(233)181-104(41-26-31-64-164)139(222)179-103(40-25-30-63-163)138(221)174-81-127(215)178-118(162(245)246)76-98-50-56-101(209)57-51-98)197-158(241)131(88(10)18-2)196-136(219)90(12)176-147(230)117(78-124(171)212)189-140(223)105(42-27-32-65-165)182-151(234)115(74-95-38-23-20-24-39-95)188-148(231)111(70-84(3)4)192-159(242)133(92(14)205)199-156(239)129(86(7)8)195-152(235)112(71-85(5)6)191-155(238)121-45-35-68-201(121)161(244)134(93(15)206)200-144(227)108(58-60-122(169)210)183-153(236)119(82-202)193-142(225)106(43-28-33-66-166)180-143(226)109(59-61-128(216)217)184-154(237)120(83-203)194-160(243)132(91(13)204)198-145(228)110(62-69-247-16)185-149(232)113(73-94-36-21-19-22-37-94)177-126(214)80-172-125(213)79-173-137(220)102(168)72-96-46-52-99(207)53-47-96/h19-24,36-39,46-57,84-93,102-121,129-134,202-209H,17-18,25-35,40-45,58-83,163-168H2,1-16H3,(H2,169,210)(H2,170,211)(H2,171,212)(H,172,213)(H,173,220)(H,174,221)(H,175,229)(H,176,230)(H,177,214)(H,178,215)(H,179,222)(H,180,226)(H,181,233)(H,182,234)(H,183,236)(H,184,237)(H,185,232)(H,186,240)(H,187,218)(H,188,231)(H,189,223)(H,190,224)(H,191,238)(H,192,242)(H,193,225)(H,194,243)(H,195,235)(H,196,219)(H,197,241)(H,198,228)(H,199,239)(H,200,227)(H,216,217)(H,245,246)/t87-,88-,89-,90-,91+,92+,93+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,129-,130-,131-,132-,133-,134-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
ZVGMJKNJHNPTTD-ZUWCCAPWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)CNC(=O)CNC(=O)[C@H](CC6=CC=C(C=C6)O)N
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C162H253N39O45S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
82284-46-6
- 31-tyrosyl-beta-endorphin
- beta-endorphin, Tyr(31)
- Tyr(31)-beta-endorphin
- tyrosine-31 beta-endorphin
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
3499.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-9.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
48
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
52
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
117
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
3497.8462031 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
3496.8428483 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
1410Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
247
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
7910
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
33
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusbeta-Endorphin, tyr(31)https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0082284466ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlbeta-endorphin, Tyr(31)https://www.ncbi.nlm.nih.gov/mesh/67058591
CONTENTS