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nLc6Cer

PropertiesImage
MNX_IDMNXM4137 Image of MNXM4137
referencehmdb:HMDB0062507
formulaC60H105N3O33
global charge0
mol weight1396.488
InChIKeyVSLUUOTXHBNIGP-XBDPQXKDSA-N
InChIInChI=1S/C60H105N3O33/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(73)29(61-26(2)70)25-85-57-47(82)45(80)52(36(24-69)91-57)94-60-49(84)54(41(76)33(21-66)88-60)96-56-38(63-28(4)72)43(78)51(35(23-68)90-56)93-59-48(83)53(40(75)32(20-65)87-59)95-55-37(62-27(3)71)42(77)50(34(22-67)89-55)92-58-46(81)44(79)39(74)31(19-64)86-58/h17-18,29-60,64-69,73-84H,5-16,19-25H2,1-4H3,(H,61,70)(H,62,71)(H,63,72)/t29-,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-/m0/s1
SMILESCCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[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]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5N=C(C)O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@H](O)[C@H]1O)N=C(C)O
MNX internals
InChI (mnx)InChI=1/C60H105N3O33/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(73)29(61-26(2)70)25-85-57-47(82)45(80)52(36(24-69)91-57)94-60-49(84)54(41(76)33(21-66)88-60)96-56-38(63-28(4)72)43(78)51(35(23-68)90-56)93-59-48(83)53(40(75)32(20-65)87-59)95-55-37(62-27(3)71)42(77)50(34(22-67)89-55)92-58-46(81)44(79)39(74)31(19-64)86-58/h17-18,29-60,64-69,73-84H,5-16,19-25H2,1-4H3,(H,61,70)(H,62,71)(H,63,72)/b18-17?/t29-,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-/m0/s1 Image of MNXM4137
SMILES (mnx)[CH3:1][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH:17]=[CH:18][C@H:30]([C@H:29]([CH2:25][O:85][C@H:57]1[C@H:47]([OH:82])[C@@H:45]([OH:80])[C@H:52]([O:94][C@H:60]2[C@H:49]([OH:84])[C@@H:54]([O:96][C@H:56]3[C@H:38]([N:63]=[C:28]([CH3:4])[OH:72])[C@@H:43]([OH:78])[C@H:51]([O:93][C@H:59]4[C@H:48]([OH:83])[C@@H:53]([O:95][C@H:55]5[C@H:37]([N:62]=[C:27]([CH3:3])[OH:71])[C@@H:42]([OH:77])[C@H:50]([O:92][C@H:58]6[C@H:46]([OH:81])[C@@H:44]([OH:79])[C@@H:39]([OH:74])[C@@H:31]([CH2:19][OH:64])[O:86]6)[C@@H:34]([CH2:22][OH:67])[O:89]5)[C@@H:40]([OH:75])[C@@H:32]([CH2:20][OH:65])[O:87]4)[C@@H:35]([CH2:23][OH:68])[O:90]3)[C@@H:41]([OH:76])[C@@H:33]([CH2:21][OH:66])[O:88]2)[C@@H:36]([CH2:24][OH:69])[O:91]1)[N:61]=[C:26]([CH3:2])[OH:70])[OH:73]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)16
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription
hmdb:HMDB0062507
VSLUUOTXHBNIGP-XBDPQXKDSA-N 		nLc6Cer
Carbohydrate antigen I
N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(2S,3R,4R,5S,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]ethanimidate
N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(2S,3R,4R,5S,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]ethanimidic acid

kegg.glycan:G01903
keggG:G01903 		nLc6-Cer

seed.compound:cpd21554
seedM:cpd21554
kegg.glycan:G00067
keggG:G00067 		nLc6Cer
i-antigen

hmdb:HMDB62507
keggG:M_G00067
keggG:M_G01903
seedM:M_cpd21554 		secondary/obsolete/fantasy identifier