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CHEBI:176948 - Penitrem A

ChEBI IDCHEBI:176948
ChEBI NamePenitrem A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H44ClNO6
Net Charge0
Average Mass634.213
Monoisotopic Mass633.28572
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@]51O
InChIInChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1
InChIKeyJDUWHZOLEDOQSR-JKPSMKLGSA-N
Species of MetaboliteComponentSourceComments
Streptococcus mutans (ncbitaxon:1309) biofilm (BTO:0002690) MetaboLights (MTBLS3020) Strain: Streptococcus mutans UA159 [NCBI:txid210007]
ChEBI Ontology
Outgoing Relation(s)
Penitrem A (CHEBI:176948) is a organic heterotricyclic compound (CHEBI:26979)
Penitrem A (CHEBI:176948) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-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-5,9,28-triol
Manual XrefsDatabases
10202291ChemSpider
C20070KEGG COMPOUND
LSM-2058LINCS
Registry NumbersSources
CAS:12627-35-9ChemIDplus