bleomycin A2 (Q26841044)

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Revision as of 23:39, 1 December 2020 by Data4chem (talk | contribs) (‎Created claim: InChI (P234): InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,8...)
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chemical compound
Language Label Description Also known as
English
bleomycin A2
chemical compound

    Statements

    mass
    1,414.518981±0 dalton
    1 reference
    stated in
    PubChem
    PubChem CID
    5460769
    language of work or name
    English
    title
    bleomycin a2 (English)
    retrieved
    21 September 2016
    chemical formula
    C₅₅H₈₄N₁₇O₂₁S₃+
    1 reference
    stated in
    PubChem
    PubChem CID
    5460769
    language of work or name
    English
    title
    bleomycin a2 (English)
    retrieved
    21 September 2016
    canonical SMILES
    CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O
    1 reference
    stated in
    PubChem
    PubChem CID
    5460769
    language of work or name
    English
    title
    bleomycin a2 (English)
    retrieved
    21 September 2016
    isomeric SMILES
    CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O
    1 reference
    stated in
    PubChem
    PubChem CID
    5460769
    language of work or name
    English
    title
    bleomycin a2 (English)
    retrieved
    21 September 2016
    different from
    bleomycin
    0 references

    Identifiers

    Reaxys registry number
    4379083
    0 references
    Gmelin number
    1667354
    0 references
    EC number
    234-356-5
    1 reference
    stated in
    ECHA Substance Infocard database
    ECHA Substance Infocard ID
    100.031.220
    retrieved
    27 December 2018
    title
    Bleomycinamide, N1-[3-(dimethylsulfonio)propyl]- (English)
    quotation
    CAS no.: 11116-31-7 (English)
    ECHA Substance Infocard ID
    100.031.220
    1 reference
    stated in
    ECHA Substance Infocard database
    ECHA Substance Infocard ID
    100.031.220
    retrieved
    27 December 2018
    title
    Bleomycinamide, N1-[3-(dimethylsulfonio)propyl]- (English)
    quotation
    CAS no.: 11116-31-7 (English)
    KNApSAcK ID
    C00018738
    0 references
    UNII
    13M89UEA7W
    0 references
    KEGG ID
    C06854
    0 references
     
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