Ceratotoxin a

Structural Information

Molecular Formula

C₁₃₅H₂₄₃N₃₅O₃₂

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)N

InChI

InChI=1S/C135H243N35O32/c1-26-76(15)105(164-116(182)87(142)69-171)127(193)144-68-103(174)153-98(70-172)124(190)148-82(21)112(178)159-94(63-71(5)6)123(189)158-92(49-34-40-58-140)120(186)156-90(47-32-38-56-138)118(184)147-83(22)114(180)160-95(64-72(7)8)132(198)168-60-42-51-99(168)125(191)163-104(75(13)14)129(195)149-84(23)110(176)155-91(48-33-39-57-139)119(185)157-93(50-35-41-59-141)122(188)165-106(77(16)27-2)128(194)143-67-102(173)152-88(45-30-36-54-136)121(187)166-107(78(17)28-3)130(196)151-86(25)115(181)161-96(65-73(9)10)133(199)169-61-43-52-100(169)126(192)167-108(79(18)29-4)131(197)150-85(24)111(177)154-89(46-31-37-55-137)117(183)146-80(19)109(175)145-81(20)113(179)162-97(66-74(11)12)134(200)170-62-44-53-101(170)135(201)202/h71-101,104-108,171-172H,26-70,136-142H2,1-25H3,(H,143,194)(H,144,193)(H,145,175)(H,146,183)(H,147,184)(H,148,190)(H,149,195)(H,150,197)(H,151,196)(H,152,173)(H,153,174)(H,154,177)(H,155,176)(H,156,186)(H,157,185)(H,158,189)(H,159,178)(H,160,180)(H,161,181)(H,162,179)(H,163,191)(H,164,182)(H,165,188)(H,166,187)(H,167,192)(H,201,202)/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,104-,105-,106-,107-,108-/m0/s1

InChIKey

KQXGJUOSTKVDEE-NWKXLRNUSA-N

Compound name

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

Related CIDs

• CID 131848691
• CID 146157323