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CHEBI:203414 - Thomitrem E

ChEBI IDCHEBI:203414
ChEBI NameThomitrem E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H45NO6
Net Charge0
Average Mass599.768
Monoisotopic Mass599.32469
SMILESC=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CCC4=Cc5c(nc6ccc7c(c56)[C@@]5(O)[C@H](C[C@@H]5C(C)(C)O)C(=C)C7)[C@@]43C)[C@]23O[C@@H]3[C@H]1O
InChIInChI=1S/C37H45NO6/c1-17(2)29-28(39)31-37(44-31)25(43-29)11-12-33(6)34(7)20(10-13-35(33,37)41)15-21-26-23(38-30(21)34)9-8-19-14-18(3)22-16-24(32(4,5)40)36(22,42)27(19)26/h8-9,15,22,24-25,28-29,31,38-42H,1,3,10-14,16H2,2,4-7H3/t22-,24-,25+,28+,29-,31-,33-,34-,35+,36-,37+/m1/s1
InChIKeyZWRTYVFRLUECPA-LISQCNAESA-N
Species of MetaboliteComponentSourceComments
Penicillium crustosum (ncbitaxon:36656) - DOI (10.1016/S0031-9422(02)00369-2)
ChEBI Ontology
Outgoing Relation(s)
Thomitrem E (CHEBI:203414) is a organic heterotricyclic compound (CHEBI:26979)
Thomitrem E (CHEBI:203414) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2S,3R,6S,8R,9S,10R,12S,13S,21R,22R,24R)-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-prop-1-en-2-yl-7,11-dioxa-31-azanonacyclo[16.13.0.02,16.03,13.06,12.010,12.019,30.020,27.021,24]hentriaconta-1(18),16,19(30),20(27),28-pentaene-9,13,21-triol
Manual XrefsDatabases
78439660ChemSpider