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Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0)

PropertiesImage
MNX_IDMNXM27753 Image of MNXM27753
referencelipidmapsM:LMSP0505EC04
formulaC112H198N4O56
global charge0
mol weight2496.788
InChIKeyDORUYCZHQUEHNU-XKLWWEAZSA-N
InChIInChI=1S/C112H198N4O56/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-68(129)116-57(58(128)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)50-151-105-90(148)86(144)96(66(49-124)162-105)165-109-91(149)97(76(134)61(44-119)156-109)168-103-70(114-55(6)126)80(138)93(64(47-122)160-103)164-110-92(150)98(169-104-71(115-56(7)127)81(139)95(65(48-123)161-104)166-111-100(85(143)75(133)60(43-118)157-111)171-106-87(145)82(140)72(130)52(3)153-106)78(136)67(163-110)51-152-102-69(113-54(5)125)79(137)94(63(46-121)159-102)167-112-101(172-107-88(146)83(141)73(131)53(4)154-107)99(77(135)62(45-120)158-112)170-108-89(147)84(142)74(132)59(42-117)155-108/h38,40,52-53,57-67,69-112,117-124,128,130-150H,8-37,39,41-51H2,1-7H3,(H,113,125)(H,114,126)(H,115,127)(H,116,129)/b40-38+/t52-,53-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,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-,95-,96-,97+,98+,99+,100-,101-,102-,103+,104+,105-,106-,107-,108-,109+,110+,111+,112+/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](O[C@@H]3O[C@H](CO)[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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C112H198N4O56/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-68(129)116-57(58(128)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)50-151-105-90(148)86(144)96(66(49-124)162-105)165-109-91(149)97(76(134)61(44-119)156-109)168-103-70(114-55(6)126)80(138)93(64(47-122)160-103)164-110-92(150)98(169-104-71(115-56(7)127)81(139)95(65(48-123)161-104)166-111-100(85(143)75(133)60(43-118)157-111)171-106-87(145)82(140)72(130)52(3)153-106)78(136)67(163-110)51-152-102-69(113-54(5)125)79(137)94(63(46-121)159-102)167-112-101(172-107-88(146)83(141)73(131)53(4)154-107)99(77(135)62(45-120)158-112)170-108-89(147)84(142)74(132)59(42-117)155-108/h38,40,52-53,57-67,69-112,117-124,128,130-150H,8-37,39,41-51H2,1-7H3,(H,113,125)(H,114,126)(H,115,127)(H,116,129)/b40-38+/t52-,53-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,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-,95-,96-,97+,98+,99+,100-,101-,102-,103+,104+,105-,106-,107-,108-,109+,110+,111+,112+/m1/s1 Image of MNXM27753
SMILES (mnx)[CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][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:68](=[N:116][C@@H:57]([CH2:50][O:151][C@H:105]1[C@H:90]([OH:148])[C@@H:86]([OH:144])[C@H:96]([O:165][C@H:109]2[C@H:91]([OH:149])[C@@H:97]([O:168][C@H:103]3[C@H:70]([N:114]=[C:55]([CH3:6])[OH:126])[C@@H:80]([OH:138])[C@H:93]([O:164][C@H:110]4[C@H:92]([OH:150])[C@@H:98]([O:169][C@H:104]5[C@H:71]([N:115]=[C:56]([CH3:7])[OH:127])[C@@H:81]([OH:139])[C@H:95]([O:166][C@H:111]6[C@H:100]([O:171][C@@H:106]7[C@@H:87]([OH:145])[C@H:82]([OH:140])[C@H:72]([OH:130])[C@@H:52]([CH3:3])[O:153]7)[C@@H:85]([OH:143])[C@@H:75]([OH:133])[C@@H:60]([CH2:43][OH:118])[O:157]6)[C@@H:65]([CH2:48][OH:123])[O:161]5)[C@@H:78]([OH:136])[C@@H:67]([CH2:51][O:152][C@H:102]5[C@H:69]([N:113]=[C:54]([CH3:5])[OH:125])[C@@H:79]([OH:137])[C@H:94]([O:167][C@H:112]6[C@H:101]([O:172][C@@H:107]7[C@@H:88]([OH:146])[C@H:83]([OH:141])[C@H:73]([OH:131])[C@@H:53]([CH3:4])[O:154]7)[C@@H:99]([O:170][C@@H:108]7[C@H:89]([OH:147])[C@@H:84]([OH:142])[C@@H:74]([OH:132])[C@@H:59]([CH2:42][OH:117])[O:155]7)[C@@H:77]([OH:135])[C@@H:62]([CH2:45][OH:120])[O:158]6)[C@@H:63]([CH2:46][OH:121])[O:159]5)[O:163]4)[C@@H:64]([CH2:47][OH:122])[O:160]3)[C@@H:76]([OH:134])[C@@H:61]([CH2:44][OH:119])[O:156]2)[C@@H:66]([CH2:49][OH:124])[O:162]1)[C@@H:58](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:128])[OH:129]
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:LMSP0505EC04
lipidmapsM:LMSP0505EC04
DORUYCZHQUEHNU-XKLWWEAZSA-N
Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0)
Hex(6)-HexNAc(3)-Fuc(2)-Cer 40:1
O2