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Keratan

PropertiesImage
MNX_IDMNXM1104651 Image of MNXM1104651
referencehmdb:HMDB0001165
formulaC28H48N2O32S4
global charge0
mol weight1052.942
InChIKeyKXCLCNHUUKTANI-RBIYJLQWSA-N
InChIInChI=1S/C28H48N2O32S4/c1-8(31)29-15-11(33)3-10(4-52-63(40,41)42)56-26(15)62-24-18(35)13(6-54-65(46,47)48)58-28(21(24)38)60-22-14(7-55-66(49,50)51)59-27(16(19(22)36)30-9(2)32)61-23-17(34)12(5-53-64(43,44)45)57-25(39)20(23)37/h10-28,33-39H,3-7H2,1-2H3,(H,29,31)(H,30,32)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t10-,11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23-,24-,25+,26-,27-,28-/m0/s1
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(=O)(=O)O)C[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C28H48N2O32S4/c1-8(31)29-15-11(33)3-10(4-52-63(40,41)42)56-26(15)62-24-18(35)13(6-54-65(46,47)48)58-28(21(24)38)60-22-14(7-55-66(49,50)51)59-27(16(19(22)36)30-9(2)32)61-23-17(34)12(5-53-64(43,44)45)57-25(39)20(23)37/h10-28,33-39H,3-7H2,1-2H3,(H,29,31)(H,30,32)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t10-,11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23-,24-,25+,26-,27-,28-/m0/s1 Image of MNXM1104651
SMILES (mnx)[CH3:1][C:2](=[CH2:3])[CH2:4][C@@H:5]1[C@@H:6]([SH:66])[CH2:7][C@H:8]([O:60][O:61][O:62](=[S:63])(=[S:64])[SH:65])[CH2:9][C@H:10]1[CH2:11][C@H:12]1[C@H:13]([OH:59])[C@@H:14]([O:53][O:54][O:55](=[O:56])(=[O:57])[OH:58])[CH2:15][C@@H:16]([CH2:19][C@@H:20]2[CH:21]([O:47][O:48][O:49](=[O:50])(=[O:51])[OH:52])[CH2:22][C@@H:23]([O:31][O@:32]3[O@:33]([OH:46])[O@:34]([O:40][O:41][O:42](=[O:43])(=[O:44])[OH:45])[O:35][O@:36]([OH:39])[O@@:37]3[OH:38])[CH:24]([CH2:27][C:28](=[NH:29])[NH2:30])[C@H:25]2[CH3:26])[C@@H:17]1[CH3:18]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 7
Similar chemical compounds in external resources
IdentifierDescription
hmdb:HMDB0001165
KXCLCNHUUKTANI-RBIYJLQWSA-N 		Keratan
Keratan 6'-sulfate
Keratan 6'-sulphate
Keratan sulfate
Keratan sulphate
Kerato 6'-sulfate
Kerato 6'-sulphate
Kerato sulfate
Kerato sulphate
Keratosulfate
N-[(2S,3R,4S,6S)-2-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2R,3S,4R,5R,6S)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-[(sulfooxy)methyl]-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-4-hydroxy-6-[(sulfooxy)methyl]oxan-3-yl]ethanimidate
N-[(2S,3R,4S,6S)-2-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2R,3S,4R,5R,6S)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-[(sulphooxy)methyl]-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-[(sulphooxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-6-[(sulphooxy)methyl]oxan-4-yl]oxy}-4-hydroxy-6-[(sulphooxy)methyl]oxan-3-yl]ethanimidate
N-[(2S,3R,4S,6S)-2-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2R,3S,4R,5R,6S)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-[(sulphooxy)methyl]-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-[(sulphooxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-6-[(sulphooxy)methyl]oxan-4-yl]oxy}-4-hydroxy-6-[(sulphooxy)methyl]oxan-3-yl]ethanimidic acid
Sulfate, keratan
[(2S,4S,5R,6S)-5-acetamido-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-[(sulfooxy)methyl]-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-4-hydroxyoxan-2-yl]methoxysulfonic acid
{[(2S,4S,5R,6S)-5-acetamido-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-[(sulfooxy)methyl]-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-4-hydroxyoxan-2-yl]methoxy}sulfonic acid

bigg.metabolite:ksi
biggM:ksi 		Keratan sulfate I

vmhM:ksi
vmhM:ksi
vmhmetabolite:ksi
vmhmetabolite:ksi 		keratan sulfate I
{[(2S,4S,5R,6S)-5-acetamido-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-[(sulfooxy)methyl]-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]o

hmdb:HMDB01165
biggM:M_ksi
vmhM:M_ksi 		secondary/obsolete/fantasy identifier