CHEBI:212514 - Berkleasmin 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 Berkleasmin A
ChEBI ID CHEBI:212514
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H48O7
Net Charge 0
Average Mass 520.707
Monoisotopic Mass 520.34000
InChI InChI=1S/C30H48O7/c1-7-8-9-10-11-22(16-31)14-18(2)25(32)21(5)26(33)36-24-13-12-20(4)28(6)15-23-19(3)17-35-30(23,34)27-29(24,28)37-27/h14,20-25,27,31-32,34H,3,7-13,15-17H2,1-2,4-6H3/b18-14+/t20-,21+,22?,23-,24+,25+,27-,28+,29+,30+/m0/s1
InChIKey KCXXIPPRZXVLRU-MWNLZHEJSA-N
SMILES O=C(O[C@H]1[C@@]23O[C@@H]2[C@@]4(OCC([C@@H]4C[C@@]3([C@@H](C)CC1)C)=C)O)[C@@H]([C@H](O)/C(=C/C(CO)CCCCCC)/C)C
Metabolite of Species Details
Berkleasmium (NCBI:txid358867) See: DOI
ChEBI Ontology
Outgoing Berkleasmin A (CHEBI:212514) is a naphthofuran (CHEBI:39270)
IUPAC Name
[(1R,3S,4R,8S,10R,11S,14R)-4-hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl] (E,2R,3S)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate
Manual Xref Database
28286950 ChemSpider
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