CHEBI:216962 - Janthitrem 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 Janthitrem A
ChEBI ID CHEBI:216962
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H47NO6
Net Charge 0
Average Mass 601.784
Monoisotopic Mass 601.34034
InChI InChI=1S/C37H47NO6/c1-17(2)29-28(40)31-37(43-31)25(42-29)10-11-34(7)35(8)18(9-12-36(34,37)41)13-22-20-14-21-19(15-24(20)38-30(22)35)23-16-32(3,4)44-33(5,6)26(23)27(21)39/h14-16,18,25-29,31,38-41H,1,9-13H2,2-8H3/t18-,25-,26+,27+,28-,29+,31+,34+,35+,36-,37-/m0/s1
InChIKey ZHNJCSDFBNOBNM-MUVGSFBYSA-N
SMILES O1C(C=C2C=3C=C4NC=5[C@@]6([C@@]7([C@](O)([C@@]89O[C@@H]8[C@@H](O)[C@H](O[C@H]9CC7)C(=C)C)CC[C@H]6CC5C4=CC3[C@H]([C@@H]2C1(C)C)O)C)C)(C)C
Metabolite of Species Details
Penicillium janthinellum (NCBI:txid5079) See: PubMed
ChEBI Ontology
Outgoing Janthitrem A (CHEBI:216962) is a organic heterotricyclic compound (CHEBI:26979)
Janthitrem A (CHEBI:216962) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(2S,3R,6S,8R,9S,10R,12S,13S,16S,22S,23R)-2,3,24,24,26,26-hexamethyl-8-prop-1-en-2-yl-7,11,25-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19,21(29),27,30-pentaene-9,13,22-triol
Manual Xref Database
84400575 ChemSpider
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