CHEBI:203414 - Thomitrem E

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Thomitrem E
ChEBI ID CHEBI:203414
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H45NO6
Net Charge 0
Average Mass 599.768
Monoisotopic Mass 599.32469
InChI InChI=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
InChIKey ZWRTYVFRLUECPA-LISQCNAESA-N
SMILES O1[C@H](C(=C)C)[C@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CCC=5[C@@]4(C=6NC=7C=CC8=C(C7C6C5)[C@@]9(O)[C@H](C[C@@H]9C(O)(C)C)C(C8)=C)C)C)O2
Metabolite of Species Details
Penicillium crustosum (NCBI:txid36656) See: DOI
ChEBI Ontology
Outgoing 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 Xref Database
78439660 ChemSpider
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