CHEBI:199351 - Lolitrem N 10-O-propionate

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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 Lolitrem N 10-O-propionate
ChEBI ID CHEBI:199351
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H53NO8
Net Charge 0
Average Mass 675.863
Monoisotopic Mass 675.37712
InChI InChI=1S/C40H53NO8/c1-10-26(42)47-30-32(34(2,3)44)46-25-14-15-37(8)38(9)19(13-16-39(37,45)40(25)33(30)48-40)17-22-27-21-18-23-28(36(6,7)49-35(23,4)5)29(43)20(21)11-12-24(27)41-31(22)38/h11-12,19,23,25,28,30,32-33,41,44-45H,10,13-18H2,1-9H3/t19-,23-,25-,28-,30+,32-,33?,37+,38+,39-,40-/m0/s1
InChIKey QADALVAFWHVSQX-JLIAHFTKSA-N
SMILES O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68OC8[C@H](OC(=O)CC)[C@H](O7)C(O)(C)C)C)O)C=C2)C[C@H]9[C@@H]1C(OC9(C)C)(C)C
Metabolite of Species Details
Neotyphodium (NCBI:txid45284) See: PubMed
ChEBI Ontology
Outgoing Lolitrem N 10-O-propionate (CHEBI:199351) is a organic heterotricyclic compound (CHEBI:26979)
Lolitrem N 10-O-propionate (CHEBI:199351) is a organooxygen compound (CHEBI:36963)
IUPAC Name
[(2S,3R,6S,8S,9R,12S,13S,16S,22S,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl] propanoate
Manual Xref Database
78439601 ChemSpider
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