EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:5515 - Gniditrin

ChEBI IDCHEBI:5515
ChEBI NameGniditrin
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC37H42O10
Net Charge0
Average Mass646.733
Monoisotopic Mass646.27780
SMILES[H][C@@]12C=C(C)C(=O)[C@@]1(O)[C@H](O)[C@@]1(CO)O[C@@]1([H])[C@@]1([H])[C@H]3OC4(c5ccccc5)O[C@@]3(C(=C)C)[C@H](OC(=O)/C=C/C=C/C=C/CCC)[C@@H](C)[C@]21O4
InChIInChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37?/m1/s1
InChIKeyNEIGQRKMHFDLTK-YUPNYMRISA-N
ChEBI Ontology
Outgoing Relation(s)
Gniditrin (CHEBI:5515) is a diterpenoid (CHEBI:23849)
Synonym  Source
GniditrinKEGG COMPOUND
Manual XrefsDatabases
C09102KEGG COMPOUND
C00003433KNApSAcK
Registry NumbersSources
CAS:55306-10-0KEGG COMPOUND