JCGG-STR026690:JCGGDB ID

JCGGDB Glycan Structure Research Center for Medical Glycoscience, National Institute of Advanced Industrial Science and Technology (AIST)

Glycan Information

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Composition

Hex 16 HexNAc 9
Mass Value Search

Gal 15 Glc 1 GlcNAc 9
Structural Isomer Search

Descriptors Computed from Structure

InChIKey	ZBGUCADXGINFQV-GQCAMUFWSA-N
InChI	InChI=1S/C168H279N9O126/c1-35(199)169-69-93(223)124(284-159-115(245)135(84(214)50(16-184)265-159)299-154-109(239)102(232)78(208)44(10-178)260-154)56(22-190)271-145(69)255-31-65-89(219)140(295-150-74(174-40(6)204)97(227)128(60(26-194)276-150)288-163-119(249)139(88(218)54(20-188)269-163)303-158-113(243)106(236)82(212)48(14-182)264-158)120(250)166(281-65)290-130-62(28-196)278-152(76(99(130)229)176-42(8)206)297-142-91(221)67(33-257-147-71(171-37(3)201)95(225)126(58(24-192)273-147)286-161-117(247)137(86(216)52(18-186)267-161)301-156-111(241)104(234)80(210)46(12-180)262-156)283-168(122(142)252)292-132-64(30-198)279-153(77(101(132)231)177-43(9)207)298-143-92(222)68(34-258-148-72(172-38(4)202)96(226)127(59(25-193)274-148)287-162-118(248)138(87(217)53(19-187)268-162)302-157-112(242)105(235)81(211)47(13-181)263-157)282-167(123(143)253)291-131-63(29-197)277-151(75(100(131)230)175-41(7)205)296-141-90(220)66(32-256-146-70(170-36(2)200)94(224)125(57(23-191)272-146)285-160-116(246)136(85(215)51(17-185)266-160)300-155-110(240)103(233)79(209)45(11-179)261-155)280-165(121(141)251)289-129-61(27-195)275-149(73(98(129)228)173-39(5)203)294-134-83(213)49(15-183)270-164(114(134)244)293-133-55(21-189)259-144(254)108(238)107(133)237/h44-168,178-198,208-254H,10-34H2,1-9H3,(H,169,199)(H,170,200)(H,171,201)(H,172,202)(H,173,203)(H,174,204)(H,175,205)(H,176,206)(H,177,207)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,104+,105+,106+,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144-,145-,146-,147-,148-,149+,150+,151+,152+,153+,154-,155-,156-,157-,158-,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+/m1/s
SMILES	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O

Mass

	Monoisotopic Mass	Average Mass
Underivatised Oligosaccharides	4438.5699 (A_n=4 ) = 869.3011+ A[892.3172]_n=4	4441.0486 (A_n=4 ) = 869.7798+ A[892.8172]_n=4
Permethylated Oligosaccharides	5517.7754 (A_n=4 ) = 1107.5674+ A[1102.552]_n=4	5521.1174 (A_n=4 ) = 1108.2366+ A[1103.2202]_n=4
Peracetylated Oligosaccharides	7295.2881 (A_n=4 ) = 1541.4702+ A[1438.4545]_n=4	7299.5826 (A_n=4 ) = 1542.3761+ A[1439.3016]_n=4

Glycan Motifs

Motif ID	Structure / SubStructure Name	Note
JCGG-MOTIF3009	neolacto	Reducing Terminal
JCGG-MOTIF4062	Paragloboside	Reducing Terminal
JCGG-MOTIF4099	Alpha-Galactosyl Epitope	NON-Reducing Terminal

External Links

GlycomeDB (Structure)

GlycomeDB 5676 5676

KEGG (Structure)

KEGG G02703 G02703

CarbBank

CCSD : 15255

Title : Structure elucidation of blood-group B-like and I-active ceramide eicosa- and pentacosasaccharides from rabbit erythrocyte membranes by combined gas chromatography-mass spectrometry, electron-impact and fast- atom-bombardment mass spectrometry, and two-dimensional correlated, relayed-coherence transfer, and nuclear Overhauser effect 500-MHz proton NMR spectroscopy

Authors : Hanfland P; Kordowicz M; Peter-Katalinic J; Egge H; Dabrowski J; Dabrowski U

Info : Carbohydr Res (1988) 178: 1-21

TAXID : 9986 Other Data : erythrocyte Other Data : 2010-12-17

CCSD : 30980

Title : Electrospray mass spectrometry of pentacosasaccharides of blood group I-activity and related compounds

Authors : Ii T; Ohashi Y; Matsuzaki Y; Ogawa T; Nagai Y

Info : Org Mass Spectrom (1993) 28: 1340-1344

Other Data : 2010-12-17

JCGGDB ID JCGG-STR026690

Glycan Information

External Links