CHEBI:202181 - Thomitrem A

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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 A
ChEBI ID CHEBI:202181
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H44ClNO6
Net Charge 0
Average Mass 634.210
Monoisotopic Mass 633.28572
InChI InChI=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
InChIKey PMPHDHXBVFVWMQ-DCSLTQICSA-N
SMILES ClC1=C2C(=C3C=4C=C5CC[C@@]6([C@@]([C@]5(C4NC3=C1)C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H](O)[C@H](O7)C(=C)C)C)O)[C@@]9(O)[C@H](C[C@@H]9C(O)(C)C)C(C2)=C
Metabolite of Species Details
Penicillium crustosum (NCBI:txid36656) See: DOI
ChEBI Ontology
Outgoing 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 Xref Database
75586098 ChemSpider
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