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β-Endorphin (6-31), human

CAT: 0931-T76285-01Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
77761-27-4
Target
Opioid Receptor
Related Pathways
GPCR/G Protein, Endocrinology/Hormones, Neuroscience
Bioactivity
β-Endorphin is an endogenous opioid neuropeptide and opioid receptor agonist that preferentially binds to μ-opioid receptors. Produced by specific neurons within the central and peripheral nervous system, it is one of three endorphins synthesized in humans. It functions to alleviate stress, maintain homeostasis, and regulate neurological pain perception [1].
Smiles
C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H]([C@@H](C)O)N)=O)CO)=O)CCC(O)=O)=O)CCCCN)=O)CO)=O)CCC(N)=O)=O)[C@@H](C)O)(=O)N1[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC2=CC=CC=C2)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC3=CC=C(O)C=C3)C(N[C@H](C(N[C@H](C(NCC(N[C@@H](CCC(O)=O)C(O)=O)=O)=O)CCCCN)=O)CCCCN)=O)=O)C)=O)CC(N)=O)=O)CCCCN)=O)[C@H](CC)C)=O)[C@H](CC)C)=O)C)=O)CC(N)=O)=O)CCCCN)=O)=O)CC(C)C)=O)[C@@H](C)O)=O)[C@@H](C)C)=O)CC(C)C)=O)CCC1
Molecular Formula
C131H218N34O40
Molecular Weight
2909.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

beta-Endorphin (6-31) (human)
CAS Number77761-27-4
PubChem CID16142384
IUPAC Name(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid
Molecular FormulaC131H218N34O40
Molecular Weight2909.3
XLogP-15.3
Topological Polar Surface Area1240
Hydrogen Bond Donor Count42
Hydrogen Bond Acceptor Count46
Rotatable Bond Count101
Heavy Atom Count205
Formal Charge0
Complexity6440
SMILES
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](CCC(=O)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](CC2=CC=CC=C2)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]3CCCN3C(=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)N
InChI
InChI=1S/C131H218N34O40/c1-16-68(9)103(127(200)151-82(38-25-30-54-136)112(185)155-90(60-96(138)173)116(189)142-70(11)107(180)152-88(59-76-40-42-77(171)43-41-76)119(192)147-79(35-22-27-51-133)110(183)145-78(34-21-26-50-132)109(182)141-62-98(175)144-85(131(204)205)46-49-100(178)179)162-128(201)104(69(10)17-2)161-108(181)71(12)143-117(190)91(61-97(139)174)154-111(184)80(36-23-28-52-134)148-120(193)89(58-75-32-19-18-20-33-75)153-118(191)86(56-65(3)4)157-129(202)105(73(14)169)163-126(199)102(67(7)8)160-121(194)87(57-66(5)6)156-124(197)94-39-31-55-165(94)130(203)106(74(15)170)164-115(188)83(44-47-95(137)172)149-122(195)92(63-166)158-113(186)81(37-24-29-53-135)146-114(187)84(45-48-99(176)177)150-123(196)93(64-167)159-125(198)101(140)72(13)168/h18-20,32-33,40-43,65-74,78-94,101-106,166-171H,16-17,21-31,34-39,44-64,132-136,140H2,1-15H3,(H2,137,172)(H2,138,173)(H2,139,174)(H,141,182)(H,142,189)(H,143,190)(H,144,175)(H,145,183)(H,146,187)(H,147,192)(H,148,193)(H,149,195)(H,150,196)(H,151,200)(H,152,180)(H,153,191)(H,154,184)(H,155,185)(H,156,197)(H,157,202)(H,158,186)(H,159,198)(H,160,194)(H,161,181)(H,162,201)(H,163,199)(H,164,188)(H,176,177)(H,178,179)(H,204,205)/t68-,69-,70-,71-,72+,73+,74+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106-/m0/s1
InChIKey
WCOFQMXJGOCODK-JXBHHXAKSA-N
Chemical Structure
2D Structure
2D structure of beta-Endorphin (6-31) (human)
CAS: 77761-27-4
CID: 16142384
Formula: C131H218N34O40
MW: 2909.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2909.3
XLogP3-15.3
Hydrogen Bond Donor Count42
Hydrogen Bond Acceptor Count46
Rotatable Bond Count101
Exact Mass2908.6103127
Monoisotopic Mass2907.6069579
Topological Polar Surface Area1240 Ų
Heavy Atom Count205
Formal Charge0
Complexity6440
Isotope Atom Count0
Defined Atom Stereocenter Count30
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
E2300-40Cβ-Endorphin (6-31) (human)
E-PP-0491-01Β-Endorphin (6-31), human
5-00492beta-Endorphin (6-31), human
H-4024.0005b-Endorphin (6-31) (human)
MBS8246212-01Beta-Endorphin (6-31) (Human)
022-29Endorphin, beta (6-31) (Human)
GTR18890857Human beta Endorphin (6-31) peptide
4002438.0005Β-Endorphin (30-31) (human)
E-PP-0488-01Β-Endorphin (18-31), human
GTR19068030-01β-Endorphin (27-31) (human)

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