CHEBI:176916 - Penitrem F

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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 Penitrem F
ChEBI ID CHEBI:176916
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H44ClNO5
Net Charge 0
Average Mass 618.210
Monoisotopic Mass 617.29080
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
SMILES ClC1=C2C3=C4C=5[C@@](OC([C@@]6([C@@]3([C@](C6)(C(C2)=C)[H])[H])[H])(C)C)([C@]7([C@@]([C@@]8([C@](O)([C@@]9%10O[C@@]9([C@@H](O)[C@H](O[C@]%10(CC8)[H])C(C)=C)[H])CC7)C)(C5NC4=C1)C)[H])[H]
Metabolite of Species Details
Streptococcus mutans (NCBI:txid1309) Found in biofilm (BTO:0002690). of strain Streptococcus mutans UA159 [NCBI:txid210007] See: MetaboLights Study
ChEBI Ontology
Outgoing 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
Manual Xrefs Databases
2342793 ChemSpider
C20598 KEGG COMPOUND
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