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CHEBI:202181 - Thomitrem A

ChEBI IDCHEBI:202181
ChEBI NameThomitrem A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC37H44ClNO6
Net Charge0
Average Mass634.213
Monoisotopic Mass633.28572
SMILESC=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CCC4=Cc5c(nc6cc(Cl)c7c(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/C37H44ClNO6/c1-16(2)29-28(40)31-37(45-31)25(44-29)9-10-33(6)34(7)18(8-11-35(33,37)42)13-20-26-23(39-30(20)34)15-22(38)19-12-17(3)21-14-24(32(4,5)41)36(21,43)27(19)26/h13,15,21,24-25,28-29,31,39-43H,1,3,8-12,14H2,2,4-7H3/t21-,24-,25+,28+,29-,31-,33-,34-,35+,36-,37+/m1/s1
InChIKeyPMPHDHXBVFVWMQ-DCSLTQICSA-N
Species of MetaboliteComponentSourceComments
Penicillium crustosum (ncbitaxon:36656) - DOI (10.1016/S0031-9422(02)00369-2)
ChEBI Ontology
Outgoing Relation(s)
Thomitrem A (CHEBI:202181) is a organic heterotricyclic compound (CHEBI:26979)
Thomitrem A (CHEBI:202181) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2S,3R,6S,8R,9S,10R,12S,13S,21R,22R,24R)-28-chloro-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),16,19,27,29-pentaene-9,13,21-triol
Manual XrefsDatabases
75586098ChemSpider