CHEBI:210704 - 25-hydroxyfumitremorgin 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 25-hydroxyfumitremorgin A
ChEBI ID CHEBI:210704
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C32H41N3O8
Net Charge 0
Average Mass 595.693
Monoisotopic Mass 595.28937
InChI InChI=1S/C32H41N3O8/c1-18(2)11-13-41-28-26-21-10-9-20(40-6)15-23(21)34-25(14-19(3)17-36)42-43-31(4,5)16-24(27(26)34)35-29(37)22-8-7-12-33(22)30(38)32(28,35)39/h9-11,14-15,22,24-25,28,36,39H,7-8,12-13,16-17H2,1-6H3/t22-,24-,25+,28-,32+/m0/s1
InChIKey MROXPMGDKBAOJZ-BMOJZYMJSA-N
SMILES O=C1N2[C@H](C(=O)N3[C@@]1(O)[C@@H](OCC=C(C)C)C=4C5=C(C=C(OC)C=C5)N6C4[C@@H]3CC(OO[C@@H]6C=C(CO)C)(C)C)CCC2
ChEBI Ontology
Outgoing 25-hydroxyfumitremorgin A (CHEBI:210704) is a β-carbolines (CHEBI:60834)
IUPAC Name
(9R,14S,17S,23R,24S)-23-hydroxy-9-(3-hydroxy-2-methylprop-1-enyl)-5-methoxy-12,12-dimethyl-24-(3-methylbut-2-enoxy)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione
Manual Xref Database
78439155 ChemSpider
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