CHEBI:206440 - Penicisulfuranol D

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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 Penicisulfuranol D
ChEBI ID CHEBI:206440
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H27ClN2O8S2
Net Charge 0
Average Mass 559.050
Monoisotopic Mass 558.08974
InChI InChI=1S/C23H27ClN2O8S2/c1-25-19(28)22(36-5)10-21(30)14(24)9-7-12(27)17(21)34-26(22)20(29)23(25)18(35-4)11-6-8-13(31-2)16(32-3)15(11)33-23/h6-9,12,14,17-18,27,30H,10H2,1-5H3/t12-,14-,17+,18-,21+,22-,23+/m1/s1
InChIKey RVQNEXGEFBVNJZ-IXFSHVHNSA-N
SMILES Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@@]3(SC)C(=O)N(C)[C@]4(C(N3O2)=O)OC=5C(OC)=C(OC)C=CC5[C@H]4SC
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Penicisulfuranol D (CHEBI:206440) has functional parent α-amino acid (CHEBI:33704)
Penicisulfuranol D (CHEBI:206440) is a organonitrogen compound (CHEBI:35352)
Penicisulfuranol D (CHEBI:206440) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(2R,3R,6'aS,7'R,10'R,10'aR,11'aR)-10'-chloro-7',10'a-dihydroxy-6,7-dimethoxy-2'-methyl-3,11'a-bis(methylsulanyl)spiro[3H-1-benzouran-2,3'-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine]-1',4'-dione
Manual Xref Database
60958461 ChemSpider
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