CHEBI:225570 - Berkleasmin F

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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 F
ChEBI ID CHEBI:225570
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(17-32)14-18(2)25(33)21(5)28(35)36-24-13-12-20(4)29(6)15-23(19(3)16-31)26(34)27-30(24,29)37-27/h14,20-22,24-25,27,31-33H,7-13,15-17H2,1-6H3/t20-,21+,22-,24+,25+,27+,29+,30+/m0/s1
InChIKey IXRROYUXUCVNJP-MWZJSBPPSA-N
SMILES O=C1C(=C(CO)C)C[C@@]2([C@H](CC[C@H]([C@]32[C@@H]1O3)OC(=O)[C@@H]([C@H](O)C(=C[C@@H](CO)CCCCCC)C)C)C)C
Metabolite of Species Details
Paraphaeosphaeriaspecies TR-022 (NCBI:txid1781237) See: PubMed
ChEBI Ontology
Outgoing Berkleasmin F (CHEBI:225570) is a monoterpenoid (CHEBI:25409)
IUPAC Name
[(1aS,4aR,5S,8R,8aR)-3-(1-hydroxypropan-2-ylidene)-4a,5-dimethyl-2-oxo-1a,4,5,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2R,3S,6S)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate
Manual Xref Database
78438768 ChemSpider
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