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CHEBI:176916 - Penitrem F
| Formula | C37H44ClNO5 |
| Net Charge | 0 |
| Average Mass | 618.214 |
| Monoisotopic Mass | 617.29080 |
| SMILES | [H][C@@]12CC[C@]3(O)[C@](C)(CC[C@]4([H])O[C@H](C(=C)C)[C@H](O)[C@@]5([H])O[C@@]345)[C@@]1(C)c1nc3cc(Cl)c4c5c3c1[C@@]2([H])OC(C)(C)[C@@]1([H])C[C@]([H])(C(=C)C4)[C@]51[H] |
| InChI | InChI=1S/C37H44ClNO5/c1-15(2)29-28(40)32-37(44-32)23(42-29)9-10-34(6)35(7)19(8-11-36(34,37)41)30-27-26-22(39-31(27)35)14-21(38)18-12-16(3)17-13-20(24(17)25(18)26)33(4,5)43-30/h14,17,19-20,23-24,28-30,32,39-41H,1,3,8-13H2,2,4-7H3/t17-,19+,20+,23+,24+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1 |
| InChIKey | YWORPEZTBDVGCS-JCMMWUKFSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Streptococcus mutans (ncbitaxon:1309) | biofilm (BTO:0002690) | MetaboLights (MTBLS3020) | Strain: Streptococcus mutans UA159 [NCBI:txid210007] |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Penitrem F (CHEBI:176916) is a organic heterotricyclic compound (CHEBI:26979) |
| Penitrem F (CHEBI:176916) is a organooxygen compound (CHEBI:36963) |
| IUPAC Name |
|---|
| (1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25S,27S,28S)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9-diol |