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CHEBI:170879 - Rollinecin A

ChEBI IDCHEBI:170879
ChEBI NameRollinecin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H68O7
Net Charge0
Average Mass624.944
Monoisotopic Mass624.49650
SMILES[H][C@]1([C@@H](O)CCCCCCCCCCCC)CCC([C@H](O)CC[C@H](O)CCCCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-13-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-11-10-12-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31+,32+,33-,34+,35+,36?/m0/s1
InChIKeyXNZJLZFJXAKNCP-BVBFTAESSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
NIH-3T3 cell (BTO:0000944) MetaboLights (MTBLS78)
Hepa-RG cell (BTO:0005736) MetaboLights (MTBLS78)
HeLa cell;NIH-3T3 cell (BTO:0000944) MetaboLights (MTBLS78)
HeLa cell (BTO:0000567) MetaboLights (MTBLS78)
Mus musculus (ncbitaxon:10090) Hepa-RG cell (BTO:0005736) MetaboLights (MTBLS78) Strain: C57BL/6J [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
Rollinecin A (CHEBI:170879) is a polyketide (CHEBI:26188)
IUPAC Name 
(2S)-2-methyl-4-[(2R,12R,15R)-2,12,15-trihydroxy-15-[(5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-uran-5-one
Manual XrefsDatabases
154401ChemSpider
Registry NumbersSources
CAS:177861-02-8ChemIDplus