MassBank Record: MSBNK-UOEH-UO000028
ACCESSION: MSBNK-UOEH-UO000028
RECORD_TITLE: 2,3-di-O-Sesterterpanyl-sn-glycerol-1-phospho-1'-(2'-O-alpha-D-glucosyl)-myo-inositol; FAB-B; MS
DATE: 2016.01.19 (Created 2009.06.19, modified 2011.05.06)
AUTHORS: Hiroyuki Morii, Department of Environmental Management, and Chemistry, University of Occupational and Environmental Health
LICENSE: CC BY-SA
PUBLICATION: Morii, H., Yagi, H., Akutsu, H., Nomura, N., Sako, Y., and Koga, Y. 1999 A novel phosphoglycolipid archaetidyl(glucosyl)inositol with two sesterterpanyl chains from the aerobic hyperthermophilic archaeon Aeropyrum pernix K1 Biochim.Biophys.Acta ,1436 : 426-436
CH$NAME: 2,3-di-O-Sesterterpanyl-sn-glycerol-1-phospho-1'-(2'-O-alpha-D-glucosyl)-myo-inositol
CH$NAME: C25,C25-archaetidyl(glucosyl)inositol
CH$COMPOUND_CLASS: Glycerophospholipids; Glycosylglycerophospholipids; Dialkylglycosylglycerophospholipids
CH$FORMULA: C65H129O17P
CH$EXACT_MASS: 1212.89674
CH$SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(O)OO[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
CH$IUPAC: InChI=1S/C65H129O17P/c1-44(2)21-13-23-46(5)25-15-27-48(7)29-17-31-50(9)33-19-35-52(11)37-39-76-42-54(77-40-38-53(12)36-20-34-51(10)32-18-30-49(8)28-16-26-47(6)24-14-22-45(3)4)43-78-83(74,75)82-81-64-61(72)59(70)58(69)60(71)63(64)80-65-62(73)57(68)56(67)55(41-66)79-65/h44-73H,13-43H2,1-12H3,(H,74,75)/t46?,47?,48?,49?,50?,51?,52?,53?,54?,55-,56-,57+,58+,59+,60-,61-,62-,63-,64+,65-/m1/s1
CH$LINK: CAS
221461-67-2
CH$LINK: LIPIDBANK
EEL0142
CH$LINK: LIPIDMAPS
LMGP14070001
CH$LINK: NIKKAJI
J1.063.317F
CH$LINK: INCHIKEY
PAKGULHXDOBBMI-MTXWPYGLSA-N
CH$LINK: PUBCHEM
CID:137628485
AC$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-H+Na]+
PK$SPLASH: splash10-014i-6594355455-3c764de8a231b15f97d5
PK$NUM_PEAK: 625
PK$PEAK: m/z int. rel.int.
500.0 48 48
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501.5 62 62
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504.6 121 121
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511.5 60 60
513.6 185 185
514.8 95 95
515.3 23 23
516.5 76 76
518.6 121 121
520.5 170 170
521.6 89 89
522.8 134 134
524.7 135 135
526.8 228 228
528.7 194 194
529.7 59 59
531.6 69 69
532.8 71 71
534.7 96 96
536.6 92 92
538.5 122 122
539.7 61 61
540.6 143 143
542.7 195 195
544.6 147 147
546.6 90 90
548.5 114 114
550.4 91 91
551.5 89 89
552.7 83 83
554.6 107 107
556.5 82 82
558.5 106 106
560.6 153 153
562.9 115 115
563.8 26 26
564.8 131 131
566.5 71 71
568.7 67 67
570.6 67 67
572.9 83 83
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577.7 127 127
578.8 49 49
580.6 87 87
581.7 43 43
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598.5 60 60
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830.6 95 95
832.7 90 90
834.4 67 67
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//
