MassBank Record: UO000014

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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: UO000014
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 glycerol plus NaI
MS$FOCUSED_ION: ION_TYPE [M+Na]+
PK$SPLASH: splash10-0fri-6600000986-e0ff22ce02a7b29cdd1b PK$NUM_PEAK: 438 PK$PEAK: m/z int. rel.int. 702.0 380 380 703.0 569 569 703.5 228 228 705.0 497 497 706.0 185 185 707.0 473 473 708.0 408 408 709.0 478 478 711.0 455 455 712.0 444 444 713.0 486 486 714.0 394 394 716.0 642 642 717.0 596 596 718.0 394 394 719.0 468 468 720.0 377 377 721.0 534 534 722.0 391 391 723.0 552 552 724.0 397 397 725.0 532 532 726.0 319 319 727.0 424 424 728.0 496 496 729.0 220 220 730.0 518 518 731.0 251 251 732.0 438 438 733.0 484 484 734.0 362 362 736.0 406 406 737.0 295 295 738.0 525 525 739.0 613 613 741.0 571 571 743.0 500 500 745.0 457 457 746.0 330 330 747.0 452 452 748.0 204 204 750.0 494 494 751.0 447 447 752.0 399 399 753.0 212 212 754.0 432 432 755.0 447 447 757.0 522 522 758.0 397 397 759.0 814 814 760.0 534 534 761.0 671 671 762.0 347 347 763.0 528 528 764.0 236 236 765.0 405 405 766.0 177 177 767.0 424 424 768.0 311 311 769.0 449 449 770.0 120 120 771.0 491 491 772.0 369 369 773.0 608 608 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