Ceratotoxin b

Structural Information

Molecular Formula

C₁₃₅H₂₃₅N₃₅O₃₂

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)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](CC4=CC=CC=C4)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/C135H235N35O32/c1-23-76(12)106(165-117(183)88(142)70-171)128(194)144-69-104(174)154-99(71-172)125(191)150-83(19)113(179)160-95(67-87-44-27-26-28-45-87)124(190)159-93(50-33-39-59-140)122(188)157-91(48-31-37-57-138)120(186)149-84(20)116(182)162-97(65-73(6)7)132(198)168-61-41-52-100(168)126(192)164-105(75(10)11)130(196)151-85(21)111(177)156-92(49-32-38-58-139)121(187)158-94(51-34-40-60-141)123(189)166-107(77(13)24-2)129(195)143-68-103(173)153-89(46-29-35-55-136)118(184)147-79(15)109(175)145-81(17)114(180)161-96(64-72(4)5)133(199)169-62-42-53-101(169)127(193)167-108(78(14)25-3)131(197)152-86(22)112(178)155-90(47-30-36-56-137)119(185)148-80(16)110(176)146-82(18)115(181)163-98(66-74(8)9)134(200)170-63-43-54-102(170)135(201)202/h26-28,44-45,72-86,88-102,105-108,171-172H,23-25,29-43,46-71,136-142H2,1-22H3,(H,143,195)(H,144,194)(H,145,175)(H,146,176)(H,147,184)(H,148,185)(H,149,186)(H,150,191)(H,151,196)(H,152,197)(H,153,173)(H,154,174)(H,155,178)(H,156,177)(H,157,188)(H,158,187)(H,159,190)(H,160,179)(H,161,180)(H,162,182)(H,163,181)(H,164,192)(H,165,183)(H,166,189)(H,167,193)(H,201,202)/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,105-,106-,107-,108-/m0/s1

InChIKey

LZXMDTIXCKHFGQ-NBKZZIEESA-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)-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]-3-phenylpropanoyl]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]propanoyl]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 16131049