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NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z))

PropertiesImage
MNX_IDMNXM27583 Image of MNXM27583
referencelipidmapsM:LMSP0601DM08
formulaC95H168N4O40
global charge0
mol weight2006.377
InChIKeyCGGLCVBTWZORIO-OJTUAGACSA-N
InChIInChI=1S/C95H168N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(111)99-57(58(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-126-90-79(121)77(119)82(63(49-103)132-90)134-92-80(122)86(74(116)65(133-92)52-127-88-68(97-55(5)106)75(117)72(114)61(47-101)129-88)137-89-69(98-56(6)107)85(83(64(50-104)131-89)135-91-78(120)76(118)70(112)53(3)128-91)136-93-81(123)87(73(115)62(48-102)130-93)139-95(94(124)125)45-59(109)67(96-54(4)105)84(138-95)71(113)60(110)46-100/h21-22,41,43,53,57-65,67-93,100-104,108-110,112-123H,7-20,23-40,42,44-52H2,1-6H3,(H,96,105)(H,97,106)(H,98,107)(H,99,111)(H,124,125)/b22-21-,43-41+/t53-,57+,58-,59+,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76-,77-,78+,79-,80-,81-,82-,83-,84-,85-,86+,87+,88-,89+,90-,91-,92+,93+,95+/m1/s1
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C95H168N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(111)99-57(58(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-126-90-79(121)77(119)82(63(49-103)132-90)134-92-80(122)86(74(116)65(133-92)52-127-88-68(97-55(5)106)75(117)72(114)61(47-101)129-88)137-89-69(98-56(6)107)85(83(64(50-104)131-89)135-91-78(120)76(118)70(112)53(3)128-91)136-93-81(123)87(73(115)62(48-102)130-93)139-95(94(124)125)45-59(109)67(96-54(4)105)84(138-95)71(113)60(110)46-100/h21-22,41,43,53,57-65,67-93,100-104,108-110,112-123H,7-20,23-40,42,44-52H2,1-6H3,(H,96,105)(H,97,106)(H,98,107)(H,99,111)(H,124,125)/b22-21-,43-41+/t53-,57+,58-,59+,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76-,77-,78+,79-,80-,81-,82-,83-,84-,85-,86+,87+,88-,89+,90-,91-,92+,93+,95+/m1/s1 Image of MNXM27583
SMILES (mnx)[CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19]/[CH:21]=[CH:22]\[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][CH2:44][C:66](=[N:99][C@@H:57]([CH2:51][O:126][C@H:90]1[C@H:79]([OH:121])[C@@H:77]([OH:119])[C@H:82]([O:134][C@H:92]2[C@H:80]([OH:122])[C@@H:86]([O:137][C@H:89]3[C@H:69]([N:98]=[C:56]([CH3:6])[OH:107])[C@@H:85]([O:136][C@H:93]4[C@H:81]([OH:123])[C@@H:87]([O:139][C@:95]5([C:94](=[O:124])[OH:125])[CH2:45][C@H:59]([OH:109])[C@@H:67]([N:96]=[C:54]([CH3:4])[OH:105])[C@H:84]([C@@H:71]([C@@H:60]([CH2:46][OH:100])[OH:110])[OH:113])[O:138]5)[C@@H:73]([OH:115])[C@@H:62]([CH2:48][OH:102])[O:130]4)[C@H:83]([O:135][C@@H:91]4[C@@H:78]([OH:120])[C@H:76]([OH:118])[C@H:70]([OH:112])[C@@H:53]([CH3:3])[O:128]4)[C@@H:64]([CH2:50][OH:104])[O:131]3)[C@@H:74]([OH:116])[C@@H:65]([CH2:52][O:127][C@H:88]3[C@H:68]([N:97]=[C:55]([CH3:5])[OH:106])[C@@H:75]([OH:117])[C@H:72]([OH:114])[C@@H:61]([CH2:47][OH:101])[O:129]3)[O:133]2)[C@@H:63]([CH2:49][OH:103])[O:132]1)[C@@H:58](/[CH:43]=[CH:41]/[CH2:39][CH2:37][CH2:35][CH2:33][CH2:31][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:108])[OH:111]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

lipidmaps:LMSP0601DM08
lipidmapsM:LMSP0601DM08
CGGLCVBTWZORIO-OJTUAGACSA-N
NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z))
Hex(3)-HexNAc(2)-Fuc-NeuAc-Cer 44:2
O2