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Substance Name: Enterotoxin, vibrio cholerae
RN: 136040-06-7
InChIKey: IQSCIRKIDRRMLM-GUDRGPSFSA-N

Molecular Formula

  • C78-H124-N20-O25-S6

Molecular Weight

  • 1934.3486
 
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Names and Synonyms

Name of Substance

  • Enterotoxin, vibrio cholerae

Synonyms

  • Enterotoxin, vibrio cholerae non-O1 serogroup hakata
  • Vc-H-ST

Systematic Name

  • Toxin, entero- (Escherichia coli strain 18D heat-stable reduced) 1-de-L-asparagine-2-L-leucine-3-L-isoleucine-4-L-aspartic acid-8-L-isoleucine-phenylalanine-18-L-leucine-18a-L-asparagine-

Registry Numbers

CAS Registry Number

  • 136040-06-7

System Generated Number

  • 0136040067

Structure Descriptors

InChI

1S/C78H124N20O25S6/c1-10-37(7)60(96-63(107)41(79)22-35(3)4)75(119)88-45(27-59(104)105)67(111)92-52(33-128)72(116)93-50(31-126)69(113)85-42(19-20-58(102)103)65(109)97-61(38(8)11-2)76(120)95-53(34-129)73(117)94-51(32-127)71(115)89-46(25-55(80)99)77(121)98-21-15-18-54(98)74(118)83-39(9)62(106)91-49(30-125)70(114)87-44(24-40-16-13-12-14-17-40)64(108)82-28-57(101)84-48(29-124)68(112)86-43(23-36(5)6)66(110)90-47(78(122)123)26-56(81)100/h12-14,16-17,35-39,41-54,60-61,124-129H,10-11,15,18-34,79H2,1-9H3,(H2,80,99)(H2,81,100)(H,82,108)(H,83,118)(H,84,101)(H,85,113)(H,86,112)(H,87,114)(H,88,119)(H,89,115)(H,90,110)(H,91,106)(H,92,111)(H,93,116)(H,94,117)(H,95,120)(H,96,107)(H,97,109)(H,102,103)(H,104,105)(H,122,123)/t37-,38-,39-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,60-,61-/m0/s1

InChIKey

IQSCIRKIDRRMLM-GUDRGPSFSA-N

Smiles

CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)O