MassBank Record: MSBNK-UOEH-UO000015
ACCESSION: MSBNK-UOEH-UO000015
RECORD_TITLE: Cytidine-diphospho-(2,3-di-O-geranylgeranyl-sn-glycerol); FAB-B; MS
DATE: 2016.01.19 (Created 2009.06.03, modified 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
MS$FOCUSED_ION: ION_TYPE [M+2Na-H]+
PK$SPLASH: splash10-03fr-5300000965-6c328cd7d2c6850f809b
PK$NUM_PEAK: 456
PK$PEAK: m/z int. rel.int.
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//
