(2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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:154939)

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

CHEBI:154939 - (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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:154939
ChEBI Name	(2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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	C62H102N4O49
Net Charge	0
Average Mass	1687.477
Monoisotopic Mass	1686.56127
SMILES	CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O5)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@@H]3NC(C)=O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H]1O
WURCS	WURCS=2.0/5,8,7/[a2122h-1b_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5NCCO/3=O][a2112h-1b_1-5_2NCC/3=O][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-4-2-5-2-3/a4-b1_b3-c2_b4-d1_d3-e1_e3-f1_f4-g1_g3-h2
InChI	InChI=1S/C62H102N4O49/c1-15(77)63-31-38(90)44(107-57-42(94)51(37(89)23(9-71)104-57)114-61(59(97)98)3-17(79)29(65-27(83)13-75)48(112-61)33(85)19(81)5-67)25(11-73)105-54(31)111-50-36(88)22(8-70)103-56(41(50)93)110-47-32(64-16(2)78)55(102-21(7-69)35(47)87)109-46-26(12-74)106-58(108-45-24(10-72)101-53(96)40(92)39(45)91)43(95)52(46)115-62(60(99)100)4-18(80)30(66-28(84)14-76)49(113-62)34(86)20(82)6-68/h17-26,29-58,67-76,79-82,85-96H,3-14H2,1-2H3,(H,63,77)(H,64,78)(H,65,83)(H,66,84)(H,97,98)(H,99,100)/t17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,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-,61-,62-/m0/s1
InChIKey	CSYDGZQUJROXKB-DHETVTPASA-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,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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:154939) 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->3)-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-[3,5-dideoxy-5-glycolamido-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)]-beta-D-galacto-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranose	SUBMITTER
NeuGc(a2-3)Gal(b1-4)GlcNAc(b1-3)Gal(b1-3)GalNAc(b1-4)[NeuGc(a2-3)]Gal(b1-4)b-Glc	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->3)-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-[3,5-dideoxy-5-glycolamido-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)]-beta-D-galacto-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranose

SUBMITTER

NeuGc(a2-3)Gal(b1-4)GlcNAc(b1-3)Gal(b1-3)GalNAc(b1-4)[NeuGc(a2-3)]Gal(b1-4)b-Glc

SUBMITTER

Manual Xrefs	Databases
G84676AV	GlyTouCan
G84676AV	GlyGen