EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:207720 - 19-hydroxypenitrem A

ChEBI IDCHEBI:207720
ChEBI Name19-hydroxypenitrem A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H44ClNO7
Net Charge0
Average Mass650.212
Monoisotopic Mass649.28063
SMILESC=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@@]4(O)[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Cl)cc9nc(c5c9c8[C@@]76O)[C@]34C)[C@]23O[C@@H]3[C@H]1O
InChIInChI=1S/C37H44ClNO7/c1-15(2)27-26(40)30-37(46-30)22(44-27)8-9-32(6)33(7)28-24-23-20(39-28)14-19(38)17-12-16(3)18-13-21(36(18,43)25(17)23)31(4,5)45-29(24)34(33,41)10-11-35(32,37)42/h14,18,21-22,26-27,29-30,39-43H,1,3,8-13H2,2,4-7H3/t18-,21-,22+,26+,27-,29-,30-,32-,33-,34-,35+,36-,37+/m1/s1
InChIKeyUHWWOHUHKKMDGI-VQJUMKOMSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - DOI (10.1016/j.phytol.2015.03.017)
ChEBI Ontology
Outgoing Relation(s)
19-hydroxypenitrem A (CHEBI:207720) is a organic heterotricyclic compound (CHEBI:26979)
19-hydroxypenitrem A (CHEBI:207720) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1R,2S,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol
Manual XrefsDatabases
40256802ChemSpider