CHEBI:208883 - Verruculosin 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 Verruculosin B
ChEBI ID CHEBI:208883
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C32H28O13
Net Charge 0
Average Mass 620.563
Monoisotopic Mass 620.15299
InChI InChI=1S/C32H28O13/c1-10-6-14(35)19-23-17(10)25(37)24-28(44-12(3)33)31(23,9-43-29(19)39)27-26(38)20-15(8-16(36)41-4)45-30(40)18-13(34)7-11(2)22(21(18)20)32(24,27)42-5/h6-7,15,24,27-28,34-35,38H,8-9H2,1-5H3/t15-,24+,27-,28+,31+,32-/m1/s1
InChIKey AIYDSFQELMTKRM-OLWHTFOWSA-N
SMILES O=C1O[C@@H](C2=C(O)[C@@H]3[C@@]45C=6C(C(=O)OC4)=C(O)C=C(C6C([C@H]([C@@]3(C=7C2=C1C(O)=CC7C)OC)[C@@H]5OC(=O)C)=O)C)CC(=O)OC
Metabolite of Species Details
Talaromyces verruculosus (NCBI:txid198730) See: PubMed
ChEBI Ontology
Outgoing Verruculosin B (CHEBI:208883) has functional parent tetracarboxylic acid (CHEBI:35742)
Verruculosin B (CHEBI:208883) is a organooxygen compound (CHEBI:36963)
IUPAC Name
methyl 2-[(1R,2S,5R,13S,14S,24S)-24-acetyloxy-3,9,19-trihydroxy-13-methoxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-3,8,10,12(26),16(25),17,19-heptaen-5-yl]acetate
Manual Xref Database
81131471 ChemSpider
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