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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H31N5O7
Molecular Weight 477.5108
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-((N-((E)-(5-METHOXY-1H-INDOL-3-YL)METHYLENEAMINO)CARBAMIMIDOYL)-PENTYL-AMINO)TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

CCCCCN([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(=N)N\N=C\C2=CNC3=C2C=C(OC)C=C3

InChI

InChIKey=BBISNTJPABFHNL-CQHPDCDNSA-N
InChI=1S/C22H31N5O7/c1-3-4-5-8-27(20-18(30)16(28)17(29)19(34-20)21(31)32)22(23)26-25-11-12-10-24-15-7-6-13(33-2)9-14(12)15/h6-7,9-11,16-20,24,28-30H,3-5,8H2,1-2H3,(H2,23,26)(H,31,32)/b25-11+/t16-,17-,18+,19-,20+/m0/s1

HIDE SMILES / InChI

Molecular Formula C22H31N5O7
Molecular Weight 477.5108
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:15:54 GMT 2023
Edited
by admin
on Sat Dec 16 15:15:54 GMT 2023
Record UNII
H93626M6ED
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-((N-((E)-(5-METHOXY-1H-INDOL-3-YL)METHYLENEAMINO)CARBAMIMIDOYL)-PENTYL-AMINO)TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
TEGASEROD METABOLITE M43.2
Common Name English
Code System Code Type Description
PUBCHEM
156613978
Created by admin on Sat Dec 16 15:15:54 GMT 2023 , Edited by admin on Sat Dec 16 15:15:54 GMT 2023
PRIMARY
FDA UNII
H93626M6ED
Created by admin on Sat Dec 16 15:15:54 GMT 2023 , Edited by admin on Sat Dec 16 15:15:54 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE