CHEBI:176941 - Holyrine A

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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 Holyrine A
ChEBI ID CHEBI:176941
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H24N4O3
Net Charge 0
Average Mass 440.503
Monoisotopic Mass 440.18484
InChI InChI=1S/C26H24N4O3/c1-12-25(31)16(27)10-19(33-12)30-18-9-5-3-7-14(18)21-22-15(11-28-26(22)32)20-13-6-2-4-8-17(13)29-23(20)24(21)30/h2-9,12,16,19,25,29,31H,10-11,27H2,1H3,(H,28,32)/t12-,16+,19+,25-/m0/s1
InChIKey QNQXRLNOOGRQEB-FUJFFIKUSA-N
SMILES O1[C@@H](N2C=3C(C=4C2=CC=CC4)=C5C(=C6C3NC=7C6=CC=CC7)CNC5=O)C[C@@H](N)[C@@H](O)[C@@H]1C
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 Holyrine A (CHEBI:176941) is a indolocarbazole (CHEBI:51915)
IUPAC Name
3-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
Manual Xrefs Databases
8678652 ChemSpider
C21127 KEGG COMPOUND
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