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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-(((E)-(5-METHOXY-1H-INDOL-3-YL)METHYLENEAMINO)-(N-PENTYLCARBAMIMIDOYL)AMINO)TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

CCCCCNC(=N)N(\N=C\C1=CNC2=C1C=C(OC)C=C2)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O

InChI

InChIKey=JJWBHOCWYANBNG-FHRXTUDJSA-N
InChI=1S/C22H31N5O7/c1-3-4-5-8-24-22(23)27(20-18(30)16(28)17(29)19(34-20)21(31)32)26-11-12-10-25-15-7-6-13(33-2)9-14(12)15/h6-7,9-11,16-20,25,28-30H,3-5,8H2,1-2H3,(H2,23,24)(H,31,32)/b26-11+/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 Thu Jul 06 21:12:37 UTC 2023
Edited
by admin
on Thu Jul 06 21:12:37 UTC 2023
Record UNII
XEM7FN2PHE
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(((E)-(5-METHOXY-1H-INDOL-3-YL)METHYLENEAMINO)-(N-PENTYLCARBAMIMIDOYL)AMINO)TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
TEGASEROD METABOLITE M43.8
Common Name English
Code System Code Type Description
PUBCHEM
156614020
Created by admin on Thu Jul 06 21:12:37 UTC 2023 , Edited by admin on Thu Jul 06 21:12:37 UTC 2023
PRIMARY
FDA UNII
XEM7FN2PHE
Created by admin on Thu Jul 06 21:12:37 UTC 2023 , Edited by admin on Thu Jul 06 21:12:37 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
In human liver slices, direct N-glucuronidation of tegaserod at the guanidine nitrogens (M43.2, M43.8, and M45.3) was found, with M43.8 being the major metabolite
MAJOR