MassBank Record: UO000019

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H-shaped caldarchaeol diacetate; FAB-B; MS
Mass Spectrum
Chemical Structure
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ACCESSION: UO000019
RECORD_TITLE: H-shaped caldarchaeol diacetate; FAB-B; MS
DATE: 2016.01.19 (2009.06.10, 2011.05.06)
AUTHORS: Hiroyuki Morii, Department of Chemistry, University of Occupational and Environmental Health
LICENSE: CC BY-SA
PUBLICATION: Morii, H., Eguchi, T., Nishihara, M., Kakinuma, K., Konig, H., and Koga, Y. 1998. A novel ether core lipid with H-shaped C80-isoprenoid hydrocarbon chain from the hyperthermophilic methanogen Methanothermus fervidus. Biochim Biophys Acta. 1390 : 339-345

CH$NAME: H-shaped caldarchaeol diacetate CH$COMPOUND_CLASS: Glycerolipids; Diradylglycerols; Di-glycerol tetraethers CH$FORMULA: C90H174O8 CH$EXACT_MASS: 1383.32087 CH$SMILES: CC1CCCC(CCCC(CCOC[C@H](OCCC(CCCC(CCCC(CCCC(CCC2CCCC(CCCC(CCCC(CCOC[C@H](OCCC(CCCC(CCCC(CCC(C2)C(CCC(CCC1)C)C)C)C)C)COC(=O)C)C)C)C)C)C)C)C)COC(=O)C)C)C CH$IUPAC: InChI=1S/C90H174O8/c1-70-29-18-31-72(3)38-24-45-80(11)57-61-93-66-89(68-97-85(16)91)95-63-59-82(13)47-26-40-74(5)32-19-30-71(2)36-22-43-78(9)52-55-87-50-28-49-76(7)34-20-33-73(4)39-25-46-81(12)58-62-94-67-90(69-98-86(17)92)96-64-60-83(14)48-27-41-75(6)37-23-44-79(10)53-56-88(65-87)84(15)54-51-77(8)42-21-35-70/h70-84,87-90H,18-69H2,1-17H3/t70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,87?,88?,89-,90-/m0/s1 CH$LINK: INCHIKEY SJKHKARFRHWFRF-HAEWYRFDSA-N CH$LINK: PUBCHEM CID:134766839
AC$INSTRUMENT: JEOL JMS DX-303 AC$INSTRUMENT_TYPE: FAB-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION FAB AC$MASS_SPECTROMETRY: MATRIX glycerol
MS$FOCUSED_ION: ION_TYPE [M]+
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//