Geographutoxin i

Structural Information

Molecular Formula

C₁₀₀H₁₇₀N₃₈O₃₂S₆

SMILES

C[C@H]([C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@H](NC(=O)[C@@H]5CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)CCCNC(=N)N)CCC(=O)N)O)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CCCCN)CC(=O)O)CCCNC(=N)N)CCC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](C)C(=O)N)CCCCN)CCCCN)O)O)O

InChI

InChI=1S/C100H170N38O32S6/c1-46(76(108)149)118-87(160)62-40-171-172-41-63-88(161)122-52(15-3-7-25-101)80(153)128-61(36-74(147)148)85(158)121-55(19-12-30-116-99(111)112)79(152)123-57(21-23-71(106)143)84(157)131-64-42-173-175-44-66(132-86(159)60(35-73(145)146)127-77(150)51(105)14-11-29-115-98(109)110)91(164)134-67(92(165)135-75(47(2)139)97(170)138-39-50(142)34-70(138)96(169)137-38-49(141)33-69(137)94(167)124-54(17-5-9-27-103)78(151)119-53(81(154)129-63)16-4-8-26-102)45-176-174-43-65(90(163)133-62)130-82(155)56(20-13-31-117-100(113)114)120-83(156)58(22-24-72(107)144)125-93(166)68-32-48(140)37-136(68)95(168)59(126-89(64)162)18-6-10-28-104/h46-70,75,139-142H,3-45,101-105H2,1-2H3,(H2,106,143)(H2,107,144)(H2,108,149)(H,118,160)(H,119,151)(H,120,156)(H,121,158)(H,122,161)(H,123,152)(H,124,167)(H,125,166)(H,126,162)(H,127,150)(H,128,153)(H,129,154)(H,130,155)(H,131,157)(H,132,159)(H,133,163)(H,134,164)(H,135,165)(H,145,146)(H,147,148)(H4,109,110,115)(H4,111,112,116)(H4,113,114,117)/t46-,47+,48+,49+,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-/m0/s1

InChIKey

JXBJHMUQZOSJPJ-HTVVLJMASA-N

Compound name

(3S)-3-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-4-oxo-4-[[(1R,4S,7S,10S,12R,16S,19R,22S,25S,28S,31S,34R,37S,40S,43S,45R,49S,51R,55S,58R,65R,72R)-16,31,37,40-tetrakis(4-aminobutyl)-65-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-7,22-bis(3-amino-3-oxopropyl)-4,25-bis(3-carbamimidamidopropyl)-28-(carboxymethyl)-12,45,51-trihydroxy-55-[(1R)-1-hydroxyethyl]-3,6,9,15,18,21,24,27,30,33,36,39,42,48,54,57,63,71-octadecaoxo-60,61,67,68,74,75-hexathia-2,5,8,14,17,20,23,26,29,32,35,38,41,47,53,56,64,70-octadecazahexacyclo[32.28.7.719,58.010,14.043,47.049,53]hexaheptacontan-72-yl]amino]butanoic acid

Related CIDs

• CID 56843427