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    Apitoxin

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    2D Structure
    Also known as: Honeybee venom, 91261-16-4, Honeybee venoms, Venom, honeybee, Venoms, honeybee, Refchem:116868
    Molecular Formula
    C129H224N38O31
    Molecular Weight
    2803.4  g/mol
    InChI Key
    PZEUTLIKVUEDLB-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-(carbamoylamino)propanoyl]-(3-amino-3-oxopropyl)carbamoyl]amino]pentanediamide
    2.1.2 InChI
    InChI=1S/C129H224N38O31/c1-24-71(18)101(159-95(172)58-133)119(189)143-61-96(173)145-74(21)107(177)160-99(69(14)15)120(190)154-85(53-64(4)5)112(182)150-83(41-31-34-49-132)111(181)161-100(70(16)17)121(191)155-87(55-66(8)9)114(184)165-104(76(23)169)124(194)162-98(68(12)13)118(188)142-62-97(174)147-89(56-67(10)11)125(195)166-51-36-43-92(166)117(187)146-75(22)106(176)152-86(54-65(6)7)113(183)163-103(73(20)26-3)123(193)157-91(63-168)116(186)153-88(57-77-59-141-79-38-28-27-37-78(77)79)115(185)164-102(72(19)25-2)122(192)151-82(40-30-33-48-131)108(178)149-84(42-35-50-140-127(137)138)109(179)148-81(39-29-32-47-130)110(180)156-90(60-144-128(139)197)126(196)167(52-46-94(135)171)129(198)158-80(105(136)175)44-45-93(134)170/h27-28,37-38,59,64-76,80-92,98-104,141,168-169H,24-26,29-36,39-58,60-63,130-133H2,1-23H3,(H2,134,170)(H2,135,171)(H2,136,175)(H,142,188)(H,143,189)(H,145,173)(H,146,187)(H,147,174)(H,148,179)(H,149,178)(H,150,182)(H,151,192)(H,152,176)(H,153,186)(H,154,190)(H,155,191)(H,156,180)(H,157,193)(H,158,198)(H,159,172)(H,160,177)(H,161,181)(H,162,194)(H,163,183)(H,164,185)(H,165,184)(H4,137,138,140)(H3,139,144,197)
    2.1.3 InChI Key
    PZEUTLIKVUEDLB-UHFFFAOYSA-N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Honeybee Venom

    2. Honeybee Venoms

    2.2.2 Depositor-Supplied Synonyms

    1. Honeybee Venom

    2. 91261-16-4

    3. Honeybee Venoms

    4. Venom, Honeybee

    5. Venoms, Honeybee

    6. Refchem:116868

    7. Dtxsid701052992

    8. Bienengift

    9. Apitox

    10. Bee Poison

    11. Bienengift [german]

    12. Apitoxin (bee Venom Powder)

    13. Schembl29385720

    14. Rda26116

    2.3 Create Date
    2018-05-13
    3 Chemical and Physical Properties
    Molecular Weight 2803.4 g/mol
    Molecular Formula C129H224N38O31
    XLogP3-1.3
    Hydrogen Bond Donor Count38
    Hydrogen Bond Acceptor Count36
    Rotatable Bond Count94
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area1120
    Heavy Atom Count198
    Formal Charge0
    Complexity6230
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count26
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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