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CHEBI:755309 - linaclotide acetate

Default Structure
ChEBI IDCHEBI:755309
ChEBI Namelinaclotide acetate
Stars
Last Modified29 June 2026
SubmitterChEMBL
DownloadsMolfile
FormulaC2H4O2.C59H79N15O21S6
Net Charge0
Average Mass1586.819
Monoisotopic Mass1585.41105
SMILESCC(=O)O.[H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@H](N)C(=O)N[C@@]3([H])CSSC[C@]([H])(NC(=O)[C@H](C)NC2=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CSSC[C@]([H])(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N1
InChIInChI=1S/C59H79N15O21S6.C2H4O2/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29;1-2(3)4/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95);1H3,(H,3,4)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-;/m0./s1
InChIKeyKWFNVZFWXXEJKL-YZDVLOIKSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Applications:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
antispasmodic drug  A drug that suppresses spasms. These are usually caused by smooth muscle contraction, especially in tubular organs. The effect is to prevent spasms of the stomach, intestine or urinary bladder.
laxative  An agent that produces a soft formed stool, and relaxes and loosens the bowels, typically used over a protracted period, to relieve constipation. Compare with cathartic, which is a substance that accelerates defecation. A substances can be both a laxative and a cathartic.
ChEBI Ontology
Outgoing Relation(s)
linaclotide acetate (CHEBI:755309) has role antineoplastic agent (CHEBI:35610)
linaclotide acetate (CHEBI:755309) has role antispasmodic drug (CHEBI:53784)
linaclotide acetate (CHEBI:755309) has role laxative (CHEBI:50503)
linaclotide acetate (CHEBI:755309) is a polypeptide (CHEBI:15841)
Synonym  Source
MM-416775ChEMBL