disialyllacto-N-tetraose (CHEBI:89907)

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CHEBI:89907 - disialyllacto-N-tetraose

ChEBI ID	CHEBI:89907
ChEBI Name	disialyllacto-N-tetraose
Stars
ASCII Name	disialyllacto-N-tetraose
Last Modified	20 April 2021
Downloads	Molfile

Formula	C48H79N3O37
Net Charge	0
Average Mass	1290.144
Monoisotopic Mass	1289.43924
SMILES	[H][C@@]1([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[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(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@]([H])([C@H](O)[C@H](O)CO)O4)[C@H]3O)[C@@H]2O)(C(=O)O)C[C@H](O)[C@H]1NC(C)=O
WURCS	WURCS=2.0/4,6,5/[a2122h-1x_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2NCC/3=O][Aad21122h-2a_2-6_5NCC/3=O]/1-2-3-2-4-4/a4-b1_b3-c1_c3-d1_c6-f2_d3-e2
InChI	InChI=1S/C48H79N3O37/c1-12(57)49-23-15(60)4-47(45(74)75,86-37(23)26(64)17(62)6-52)78-11-22-30(68)36(25(51-14(3)59)42(82-22)85-39-28(66)19(8-54)80-43(33(39)71)83-35-21(10-56)79-41(73)32(70)31(35)69)84-44-34(72)40(29(67)20(9-55)81-44)88-48(46(76)77)5-16(61)24(50-13(2)58)38(87-48)27(65)18(63)7-53/h15-44,52-56,60-73H,4-11H2,1-3H3,(H,49,57)(H,50,58)(H,51,59)(H,74,75)(H,76,77)/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41?,42-,43-,44-,47+,48-/m0/s1
InChIKey	FCIROHDMPFOSFG-LAVSNGQLSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	breast milk (ENVO:02000031)	PubMed (10683228)

ChEBI Ontology

Outgoing Relation(s)
	disialyllacto-N-tetraose (CHEBI:89907) is a oligosaccharide (CHEBI:50699)

Synonyms	Source
di-N-acetylneuraminosyllacto-N-tetraose	HMDB
(2S,4S,5R,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-2-({[(2R,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}methyl)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-3-hydroxyoxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid	HMDB

Synonyms

Source

di-N-acetylneuraminosyllacto-N-tetraose

HMDB

(2S,4S,5R,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-2-({[(2R,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}methyl)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-3-hydroxyoxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

HMDB

Manual Xrefs	Databases
HMDB0006594	HMDB
G38710SX	GlyTouCan
G38710SX	GlyGen

Registry Numbers	Sources
CAS:61278-38-4	KEGG COMPOUND

Citations