CHEBI:176948 - Penitrem A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 A
ChEBI ID CHEBI:176948
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H44ClNO6
Net Charge 0
Average Mass 634.210
Monoisotopic Mass 633.28572
InChI InChI=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
InChIKey JDUWHZOLEDOQSR-JKPSMKLGSA-N
SMILES ClC1=C2C=3[C@]4(O)[C@@](C(O[C@]5([C@]6([C@@]([C@@]7([C@](O)([C@@]89O[C@@]8([C@@H](O)[C@H](O[C@]9(CC7)[H])C(C)=C)[H])CC6)C)(C=%10NC(C3C5%10)=C1)C)[H])[H])(C)C)(C[C@@]4(C(C2)=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 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 Xrefs Databases
10202291 ChemSpider
C20070 KEGG COMPOUND
LSM-2058 LINCS
View more database links
Registry Number Type Source
12627-35-9 CAS Registry Number ChemIDplus