CHEBI:176957 - Terpendole 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 Terpendole B
ChEBI ID CHEBI:176957
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H35NO3
Net Charge 0
Average Mass 421.581
Monoisotopic Mass 421.26169
InChI InChI=1S/C27H35NO3/c1-24(2,29)21-14-22-27(31-22)19-10-9-15-13-17-16-7-5-6-8-18(16)28-23(17)26(15,4)25(19,3)12-11-20(27)30-21/h5-8,15,19-22,28-29H,9-14H2,1-4H3/t15-,19+,20-,21-,22+,25-,26+,27-/m0/s1
InChIKey ZUYOYPXENZYYBN-SDVLGWPOSA-N
SMILES O1[C@]23[C@]4([C@@]([C@@]5([C@@](CC4)(CC6=C5NC=7C6=CC=CC7)[H])C)(CC[C@@]3(O[C@@](C[C@@]12[H])(C(O)(C)C)[H])[H])C)[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 Terpendole B (CHEBI:176957) is a organic heterotricyclic compound (CHEBI:26979)
Terpendole B (CHEBI:176957) is a organooxygen compound (CHEBI:36963)
IUPAC Name
2-[(1S,2S,5S,7S,9R,11R,12R,15S)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraen-7-yl]propan-2-ol
Synonym Source
terpendole B UniProt
Manual Xrefs Databases
8200775 ChemSpider
C20528 KEGG COMPOUND
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Last Modified
08 July 2022