Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 06:07:10 UTC
Update Date2022-08-31 06:38:56 UTC
Metabolite IDMMDBc0015246
Metabolite Identification
Common NameTMC-34
DescriptionTMC-34, also known as TMC 34, belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. TMC-34 is a very strong basic compound (based on its pKa).
Structure
Synonyms
ValueSource
TMC 34MeSH
Molecular FormulaC54H93N3O17
Average Mass1056.342
Monoisotopic Mass1055.650498547
IUPAC Name3-{[(10E,16E)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(4E,8E)-4-methyl-12-(N'-methylcarbamimidamido)dodeca-4,8-dien-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid
Traditional Name3-{[(10E,16E)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(4E,8E)-4-methyl-12-(N'-methylcarbamimidamido)dodeca-4,8-dien-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCNC(=N)NC)=C(\[H])CC\C([H])=C(/C)CC(C)C1OC(=O)\C([H])=C([H])\C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)C(C)C(O)C([H])=C([H])C1C)OC(=O)CC(O)=O
InChI Identifier
InChI=1S/C54H93N3O17/c1-31(15-13-11-9-10-12-14-22-57-53(55)56-8)23-35(5)51-34(4)17-20-42(60)36(6)44(62)25-38(58)24-39(72-50(69)29-48(66)67)26-40-27-46(64)52(70)54(71,74-40)30-47(65)33(3)16-19-41(59)37(7)45(63)28-43(61)32(2)18-21-49(68)73-51/h9-10,15,17-18,20-21,32-47,51-52,58-65,70-71H,11-14,16,19,22-30H2,1-8H3,(H,66,67)(H3,55,56,57)/b10-9+,20-17+,21-18+,31-15+
InChI KeyVZRAWAPJMFPCNZ-SHTOUQPMSA-N