(2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:148449)

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:148449 - (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

ChEBI ID	CHEBI:148449
ChEBI Name	(2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
Submitter	Gareth Owen
Downloads	Molfile

Formula	C65H108N4O49
Net Charge	0
Average Mass	1729.558
Monoisotopic Mass	1728.60822
SMILES	CC(=O)N[C@@H]1[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](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]1O
WURCS	WURCS=2.0/7,9,8/[a2122h-1a_1-5_2NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2122h-1b_1-5_2NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O][a2112m-1b_1-5]/1-1-2-3-4-5-6-3-7/a4-b1_a6-i1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f3-g2
InChI	InChI=1S/C65H108N4O49/c1-15-33(83)42(92)45(95)59(104-15)103-14-27-51(39(89)30(56(99)105-27)66-16(2)77)112-57-31(67-17(3)78)40(90)49(24(10-74)109-57)113-61-47(97)53(38(88)26(111-61)13-102-60-46(96)43(93)35(85)21(7-71)106-60)115-63-55(44(94)36(86)22(8-72)108-63)116-58-32(68-18(4)79)41(91)50(25(11-75)110-58)114-62-48(98)54(37(87)23(9-73)107-62)118-65(64(100)101)5-19(80)29(69-28(82)12-76)52(117-65)34(84)20(81)6-70/h15,19-27,29-63,70-76,80-81,83-99H,5-14H2,1-4H3,(H,66,77)(H,67,78)(H,68,79)(H,69,82)(H,100,101)/t15-,19+,20-,21-,22-,23-,24-,25-,26-,27-,29-,30-,31-,32-,33+,34-,35-,36-,37+,38-,39-,40-,41-,42+,43+,44+,45-,46+,47+,48-,49-,50-,51-,52-,53+,54+,55+,56+,57-,58+,59-,60+,61+,62+,63-,65+/m1/s1
InChIKey	KIKNQQITPWLOBJ-TXZNYVEESA-N

ChEBI Ontology

Outgoing Relation(s)

(2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:148449) is a neuraminic acids (CHEBI:25508)

Synonyms	Source
3,5-dideoxy-5-glycolamido-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->3)-[alpha-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-gluco-hexopyranosyl-(1->4)-[6-deoxy-beta-D-galacto-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-gluco-hexopyranose	SUBMITTER
NeuGc(a2-3)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Man(a1-6)]Man(b1-4)GlcNAc(a1-4)[D-Fuc(b1-6)]a-GlcNAc	SUBMITTER

Synonyms

Source

3,5-dideoxy-5-glycolamido-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->3)-[alpha-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-gluco-hexopyranosyl-(1->4)-[6-deoxy-beta-D-galacto-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-gluco-hexopyranose

SUBMITTER

NeuGc(a2-3)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Man(a1-6)]Man(b1-4)GlcNAc(a1-4)[D-Fuc(b1-6)]a-GlcNAc

SUBMITTER

Manual Xrefs	Databases
G25473OX	GlyTouCan