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    alpha Endorphin

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    2D Structure
    Also known as: 59004-96-5, 61512-76-3, Endorphin, alpha, Lipotropin 61-76, A-endorphin, Alpha -endorphin
    Molecular Formula
    C77H120N18O26S
    Molecular Weight
    1745.9  g/mol
    InChI Key
    NXSIJWJXMWBCBX-NWKQFZAZSA-N
    An endogenous opioid peptide derived from BETA-LIPOTROPIN of the pro-opiomelanocortin (POMC) system. It is the 16-amino acid sequence of the N-terminal of BETA-ENDORPHIN and differs from GAMMA-ENDORPHIN by one amino acid (beta-endorphin 1-17).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]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
    2.1.2 InChI
    InChI=1S/C77H120N18O26S/c1-38(2)31-51(70(113)91-60(39(3)4)74(117)94-63(42(7)100)77(120)121)88-73(116)55-18-14-29-95(55)76(119)62(41(6)99)93-67(110)48(23-25-56(80)102)85-71(114)53(36-96)89-65(108)47(17-12-13-28-78)84-66(109)49(24-26-59(105)106)86-72(115)54(37-97)90-75(118)61(40(5)98)92-68(111)50(27-30-122-8)87-69(112)52(33-43-15-10-9-11-16-43)83-58(104)35-81-57(103)34-82-64(107)46(79)32-44-19-21-45(101)22-20-44/h9-11,15-16,19-22,38-42,46-55,60-63,96-101H,12-14,17-18,23-37,78-79H2,1-8H3,(H2,80,102)(H,81,103)(H,82,107)(H,83,104)(H,84,109)(H,85,114)(H,86,115)(H,87,112)(H,88,116)(H,89,108)(H,90,118)(H,91,113)(H,92,111)(H,93,110)(H,94,117)(H,105,106)(H,120,121)/t40-,41-,42-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,60+,61+,62+,63+/m1/s1
    2.1.3 InChI Key
    NXSIJWJXMWBCBX-NWKQFZAZSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N
    2.1.5 Isomeric SMILES
    C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Alpha Endorphin

    2. Beta-endorphin (1-16)

    3. Endorphin, Alpha

    2.2.2 Depositor-Supplied Synonyms

    1. 59004-96-5

    2. 61512-76-3

    3. Endorphin, Alpha

    4. Lipotropin 61-76

    5. A-endorphin

    6. Alpha -endorphin

    7. Alpha-endorphin, Human

    8. Chembl255300

    9. Mfcd00076381

    10. Akos037645059

    11. Lph(61-76)

    12. Alpha-endorphin Human, >=97% (hplc)

    13. As-56652

    14. Q4734927

    15. H-tyr-gly-gly-phe-met-thr-ser-glu-lys-ser-gln-thr-pro-leu-val-thr-oh

    2.3 Create Date
    2007-07-04
    3 Chemical and Physical Properties
    Molecular Weight 1745.9 g/mol
    Molecular Formula C77H120N18O26S
    XLogP3-9.7
    Hydrogen Bond Donor Count25
    Hydrogen Bond Acceptor Count29
    Rotatable Bond Count55
    Exact Mass1744.83418718 g/mol
    Monoisotopic Mass1744.83418718 g/mol
    Topological Polar Surface Area744 Ų
    Heavy Atom Count122
    Formal Charge0
    Complexity3520
    Isotope Atom Count0
    Defined Atom Stereocenter Count17
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Neurotransmitter Agents

    Substances used for their pharmacological actions on any aspect of neurotransmitter systems. Neurotransmitter agents include agonists, antagonists, degradation inhibitors, uptake inhibitors, depleters, precursors, and modulators of receptor function. (See all compounds classified as Neurotransmitter Agents.)