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globo-Lex-9(d18:1/24:0)

PropertiesImage
MNX_IDMNXM25268 Image of MNXM25268
referencelipidmapsM:LMSP0502AH05
formulaC94H169N3O42
global charge0
mol weight2013.365
InChIKeyFCFAHPSDXOBODE-IPKFRQMBSA-N
InChIInChI=1S/C94H169N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(107)97-53(54(106)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-124-89-78(121)73(116)81(58(45-101)131-89)134-93-79(122)74(117)82(59(46-102)132-93)135-94-80(123)86(68(111)57(44-100)129-94)139-88-63(95-51(4)104)84(137-92-77(120)72(115)67(110)56(43-99)128-92)69(112)61(133-88)49-125-87-64(96-52(5)105)85(138-90-75(118)70(113)65(108)50(3)126-90)83(60(47-103)130-87)136-91-76(119)71(114)66(109)55(42-98)127-91/h38,40,50,53-61,63-94,98-103,106,108-123H,6-37,39,41-49H2,1-5H3,(H,95,104)(H,96,105)(H,97,107)/b40-38+/t50-,53+,54-,55-,56-,57-,58-,59-,60-,61-,63-,64-,65-,66+,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+,94-/m1/s1
SMILESCCCCCCCCCCCCC/C=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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C94H169N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(107)97-53(54(106)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-124-89-78(121)73(116)81(58(45-101)131-89)134-93-79(122)74(117)82(59(46-102)132-93)135-94-80(123)86(68(111)57(44-100)129-94)139-88-63(95-51(4)104)84(137-92-77(120)72(115)67(110)56(43-99)128-92)69(112)61(133-88)49-125-87-64(96-52(5)105)85(138-90-75(118)70(113)65(108)50(3)126-90)83(60(47-103)130-87)136-91-76(119)71(114)66(109)55(42-98)127-91/h38,40,50,53-61,63-94,98-103,106,108-123H,6-37,39,41-49H2,1-5H3,(H,95,104)(H,96,105)(H,97,107)/b40-38+/t50-,53+,54-,55-,56-,57-,58-,59-,60-,61-,63-,64-,65-,66+,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+,94-/m1/s1 Image of MNXM25268
SMILES (mnx)[CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:62](=[N:97][C@@H:53]([CH2:48][O:124][C@H:89]1[C@H:78]([OH:121])[C@@H:73]([OH:116])[C@H:81]([O:134][C@H:93]2[C@H:79]([OH:122])[C@@H:74]([OH:117])[C@@H:82]([O:135][C@@H:94]3[C@H:80]([OH:123])[C@@H:86]([O:139][C@H:88]4[C@H:63]([N:95]=[C:51]([CH3:4])[OH:104])[C@@H:84]([O:137][C@H:92]5[C@H:77]([OH:120])[C@@H:72]([OH:115])[C@@H:67]([OH:110])[C@@H:56]([CH2:43][OH:99])[O:128]5)[C@@H:69]([OH:112])[C@@H:61]([CH2:49][O:125][C@H:87]5[C@H:64]([N:96]=[C:52]([CH3:5])[OH:105])[C@@H:85]([O:138][C@@H:90]6[C@@H:75]([OH:118])[C@H:70]([OH:113])[C@H:65]([OH:108])[C@@H:50]([CH3:3])[O:126]6)[C@H:83]([O:136][C@H:91]6[C@H:76]([OH:119])[C@@H:71]([OH:114])[C@@H:66]([OH:109])[C@@H:55]([CH2:42][OH:98])[O:127]6)[C@@H:60]([CH2:47][OH:103])[O:130]5)[O:133]4)[C@@H:68]([OH:111])[C@@H:57]([CH2:44][OH:100])[O:129]3)[C@@H:59]([CH2:46][OH:102])[O:132]2)[C@@H:58]([CH2:45][OH:101])[O:131]1)[C@@H:54](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:106])[OH:107]
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:LMSP0502AH05
lipidmapsM:LMSP0502AH05
FCFAHPSDXOBODE-IPKFRQMBSA-N
globo-Lex-9(d18:1/24:0)
Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-6(Galbeta1-3)GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0)
Hex(5)-HexNAc(2)-Fuc-Cer 42:1
O2