CHEBI:181376 - Paspaline B

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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 Paspaline B
ChEBI ID CHEBI:181376
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H37NO3
Net Charge 0
Average Mass 435.608
Monoisotopic Mass 435.27734
InChI InChI=1S/C28H37NO3/c1-25(2,31)22-12-14-28(16-30)21-10-9-17-15-19-18-7-5-6-8-20(18)29-24(19)27(17,4)26(21,3)13-11-23(28)32-22/h5-8,16-17,21-23,29,31H,9-15H2,1-4H3/t17-,21+,22-,23-,26-,27+,28+/m0/s1
InChIKey AYNSNFZADBZRGD-QEXKWOBCSA-N
SMILES O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])(CC[C@]1(C(O)(C)C)[H])C=O)[H]
Metabolite of Species Details
Penicillium paxilli (NCBI:txid70109) See: DOI
ChEBI Ontology
Outgoing Paspaline B (CHEBI:181376) is a 19-oxo steroid (CHEBI:38149)
IUPAC Names
(1S,2S,5S,7S,10R,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraene-10-carbaldehyde
(1S,2S,7S,10R,11R)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraene-10-carbaldehyde
Manual Xrefs Databases
8518408 ChemSpider
C20587 KEGG COMPOUND
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