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Amb33844193

Duplicate ID
Molecule Name Enterotoxin, vibrio mimicus
SmilesCC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(O)=O
InchiKeyMYTWXYLBLUEQKJ-RAALKQJNSA-N
InChi InChI=1S/C72H113N19O24S6/c1-8-33(5)55(75)69(111)82-40(24-54(97)98)61(103)86-47(30-120)66(108)87-45(28-118)63(105)79-37(17-18-53(95)96)59(101)90-56(34(6)9-2)70(112)89-48(31-121)67(109)88-46(29-119)65(107)83-41(22-50(73)92)71(113)91-19-13-16-49(91)68(110)77-35(7)57(99)85-44(27-117)64(106)81-39(21-36-14-11-10-12-15-36)58(100)76-25-52(94)78-43(26-116)62(104)80-38(20-32(3)4)60(102)84-42(72(114)115)23-51(74)93/h10-12,14-15,32-35,37-49,55-56,116-121H,8-9,13,16-31,75H2,1-7H3,(H2,73,92)(H2,74,93)(H,76,100)(H,77,110)(H,78,94)(H,79,105)(H,80,104)(H,81,106)(H,82,111)(H,83,107)(H,84,102)(H,85,99)(H,86,103)(H,87,108)(H,88,109)(H,89,112)(H,90,101)(H,95,96)(H,97,98)(H,114,115)/t33-,34-,35-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-,56-/m0/s1
Formula C72H113N19O24S6
Molecular weight 1821.17
Rings 2
logP 0.265
PSA 913.71
MR 455.197
New in catalog
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