MassBank Record: UO000013

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Cytidine-diphospho-(2,3-di-O-geranylgeranyl-sn-glycerol); FAB-B; MS
Mass Spectrum
Chemical Structure
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ACCESSION: UO000013
RECORD_TITLE: Cytidine-diphospho-(2,3-di-O-geranylgeranyl-sn-glycerol); FAB-B; MS
DATE: 2016.01.19 (2009.06.03, 2011.05.06)
AUTHORS: Hiroyuki Morii, Department of Environmental Management, School of Health Sciences, University of Occupational and Environmental Health
LICENSE: CC BY-SA
PUBLICATION: Morii, H.,Nishihara, M. and Koga, Y. 2000. CTP:2,3-di-O-geranylgeranyl-sn-glycero-1-phosphate cytidyltransferase in the Methanogenic Archaeon Methanothermobacter thermoautotrophicus. J Biol Chem. 275 : 36568-36574

CH$NAME: Cytidine-diphospho-(2,3-di-O-geranylgeranyl-sn-glycerol) CH$NAME: cytidine-diphospho-(2,3-di-O-3',7',11',15'-tetramethylhexadec-2',6',10',14'-tetraenyl)-sn-glycerol CH$NAME: CDP-archaeol CH$COMPOUND_CLASS: Glycerophospholipids; CDP-Glycerols CH$FORMULA: C52H85N3O13P2 CH$EXACT_MASS: 1021.55576 CH$SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COCC(COP(=O)(O)OP(=O)(O)OC[C@@H]1C(C([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C CH$IUPAC: InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46?,47-,49?,50?,51-/m1/s1 CH$LINK: CAS 329329-13-7 CH$LINK: LIPIDBANK EEL0203 CH$LINK: INCHIKEY DCAZOLWWPLSROK-VIAGKERXSA-N CH$LINK: PUBCHEM CID:134726120
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 m-nitrobenzyl alcohol plus NaI
MS$FOCUSED_ION: ION_TYPE [M+Na]+
PK$SPLASH: splash10-01re-3000000984-5b994dac4ede603d49c4 PK$NUM_PEAK: 410 PK$PEAK: m/z int. rel.int. 694.0 128 128 695.6 173 173 696.6 103 103 697.7 133 133 699.0 999 999 699.8 143 143 700.7 142 142 701.7 115 115 702.9 95 95 703.8 112 112 704.9 82 82 705.8 157 157 706.9 100 100 707.8 210 210 708.9 124 124 709.8 147 147 710.8 159 159 711.9 148 148 712.8 122 122 713.8 121 121 715.7 162 162 716.7 390 390 717.8 152 152 718.8 111 111 719.7 130 130 720.7 103 103 721.6 185 185 722.9 101 101 723.7 116 116 724.8 80 80 725.7 127 127 726.8 101 101 727.8 105 105 728.9 83 83 729.7 129 129 730.7 180 180 731.9 94 94 732.8 110 110 733.7 112 112 734.8 89 89 735.8 103 103 736.8 89 89 737.8 128 128 739.0 995 995 739.7 167 167 740.7 177 177 741.7 197 197 742.8 133 133 743.8 133 133 744.9 66 66 745.9 151 151 746.8 102 102 747.8 126 126 748.9 84 84 749.7 163 163 750.8 89 89 751.9 123 123 752.8 157 157 753.6 197 197 754.7 198 198 756.0 821 821 756.7 471 471 757.8 199 199 758.8 152 152 759.9 166 166 760.6 774 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