CHEBI:210686 - 12beta-hydroxy-13alpha-butoxyethoxyfumitremorgin B

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 12beta-hydroxy-13alpha-butoxyethoxyfumitremorgin B
ChEBI ID CHEBI:210686
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H45N3O6
Net Charge 0
Average Mass 579.738
Monoisotopic Mass 579.33084
InChI InChI=1S/C33H45N3O6/c1-7-8-16-41-17-18-42-30-28-24-12-11-23(40-6)20-26(24)34(15-13-21(2)3)29(28)27(19-22(4)5)36-31(37)25-10-9-14-35(25)32(38)33(30,36)39/h11-13,19-20,25,27,30,39H,7-10,14-18H2,1-6H3/t25-,27-,30-,33-/m0/s1
InChIKey PYWZNFQEMIJMHS-RXGXIXFLSA-N
SMILES O=C1N2[C@H](C(=O)N3[C@]1(O)[C@@H](OCCOCCCC)C=4C5=C(C=C(OC)C=C5)N(C4[C@@H]3C=C(C)C)CC=C(C)C)CCC2
ChEBI Ontology
Outgoing 12beta-hydroxy-13alpha-butoxyethoxyfumitremorgin B (CHEBI:210686) is a β-carbolines (CHEBI:60834)
IUPAC Name
(1S,2S,12S,15S)-2-(2-butoxyethoxy)-1-hydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
Manual Xref Database
78439152 ChemSpider
View more database links