CHEBI:169891 - Janthitrem C

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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 C
ChEBI ID CHEBI:169891
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C37H47NO4
Net Charge 0
Average Mass 569.786
Monoisotopic Mass 569.35051
InChI InChI=1S/C37H47NO4/c1-19(2)31-29(39)17-27-30(41-31)10-11-35(7)36(8)21(9-12-37(27,35)40)15-24-23-13-20-14-26-25(18-33(3,4)42-34(26,5)6)22(20)16-28(23)38-32(24)36/h13,16-18,21,26,29-31,38-40H,1,9-12,14-15H2,2-8H3/t21-,26-,29+,30-,31+,35+,36+,37+/m0/s1
InChIKey HVLXXQDJGPKVMK-NCVKUBNTSA-N
SMILES O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC5=C4C=C6C(=C5)C=7[C@](C6)(C(OC(C7)(C)C)(C)C)[H])[H])C)(CC[C@@]8(O[C@@H]([C@H](O)C=C28)C(C)=C)[H])C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Janthitrem C (CHEBI:169891) is a organic heterotricyclic compound (CHEBI:26979)
Janthitrem C (CHEBI:169891) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(2S,3R,6S,8R,9R,12S,15S,22S)-2,3,23,23,25,25-hexamethyl-8-prop-1-en-2-yl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12-diol
Manual Xrefs Databases
137477 ChemSpider
C20601 KEGG COMPOUND
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Registry Number Type Source
73561-91-8 CAS Registry Number ChemIDplus