EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:201810 - TPU-0037C

ChEBI IDCHEBI:201810
ChEBI NameTPU-0037C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H72N4O9
Net Charge0
Average Mass825.101
Monoisotopic Mass824.52993
SMILESCC(=CCC(O)C=CC(C)C(O)C=CCC(O)C=CCC(O)CC1CCCN1C(=N)N)C(O)C(C)CCC1C(C)=CC2C(O)CCCC2C1(C)C(O)=C1C(=O)CNC1=O
InChIInChI=1S/C46H72N4O9/c1-27(38(54)15-7-12-32(51)11-6-13-34(53)25-31-10-9-23-50(31)45(47)48)17-20-33(52)21-18-28(2)42(57)29(3)19-22-36-30(4)24-35-37(14-8-16-39(35)55)46(36,5)43(58)41-40(56)26-49-44(41)59/h6-7,11,15,17-18,20,24,27,29,31-39,42,51-55,57-58H,8-10,12-14,16,19,21-23,25-26H2,1-5H3,(H3,47,48)(H,49,59)
InChIKeyABOXJBHGJDKUNW-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
TPU-0037C (CHEBI:201810) is a pyrroline (CHEBI:23763)
IUPAC Name 
2-[(4E,8E,12E,16E)-21-[1-[(E)-(2,4-dioxopyrrolidin-3-ylidene)-hydroxymethyl]-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-11,17,19-trimethylhenicosa-4,8,12,16-tetraenyl]pyrrolidine-1-carboximidamide