Search MNXref
 Feedback

GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0)

PropertiesImage
MNX_IDMNXM27782 Image of MNXM27782
referencelipidmapsM:LMSP0504BQ04
formulaC122H214N6O61
global charge0
mol weight2741.035
InChIKeyJTEWJGQTBGJCCT-VZPWVHLSSA-N
InChIInChI=1S/C122H214N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-74(144)128-62(63(143)42-40-38-36-34-32-30-23-21-19-17-15-13-11-2)53-166-116-98(163)95(160)102(72(52-137)178-116)180-119-99(164)105(86(151)68(48-133)174-119)184-114-78(126-60(8)141)103(84(149)66(46-131)172-114)182-120-100(165)106(185-115-79(127-61(9)142)104(85(150)67(47-132)173-115)183-122-110(189-118-97(162)94(159)81(146)56(4)169-118)108(88(153)70(50-135)176-122)187-113-76(124-58(6)139)91(156)83(148)65(45-130)171-113)89(154)73(179-120)54-167-111-77(125-59(7)140)92(157)101(71(51-136)177-111)181-121-109(188-117-96(161)93(158)80(145)55(3)168-117)107(87(152)69(49-134)175-121)186-112-75(123-57(5)138)90(155)82(147)64(44-129)170-112/h40,42,55-56,62-73,75-122,129-137,143,145-165H,10-39,41,43-54H2,1-9H3,(H,123,138)(H,124,139)(H,125,140)(H,126,141)(H,127,142)(H,128,144)/b42-40+/t55-,56-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,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-,113-,114+,115+,116-,117-,118-,119+,120+,121+,122+/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](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]7NC(C)=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](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[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]7NC(C)=O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C122H214N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-74(144)128-62(63(143)42-40-38-36-34-32-30-23-21-19-17-15-13-11-2)53-166-116-98(163)95(160)102(72(52-137)178-116)180-119-99(164)105(86(151)68(48-133)174-119)184-114-78(126-60(8)141)103(84(149)66(46-131)172-114)182-120-100(165)106(185-115-79(127-61(9)142)104(85(150)67(47-132)173-115)183-122-110(189-118-97(162)94(159)81(146)56(4)169-118)108(88(153)70(50-135)176-122)187-113-76(124-58(6)139)91(156)83(148)65(45-130)171-113)89(154)73(179-120)54-167-111-77(125-59(7)140)92(157)101(71(51-136)177-111)181-121-109(188-117-96(161)93(158)80(145)55(3)168-117)107(87(152)69(49-134)175-121)186-112-75(123-57(5)138)90(155)82(147)64(44-129)170-112/h40,42,55-56,62-73,75-122,129-137,143,145-165H,10-39,41,43-54H2,1-9H3,(H,123,138)(H,124,139)(H,125,140)(H,126,141)(H,127,142)(H,128,144)/b42-40+/t55-,56-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,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-,113-,114+,115+,116-,117-,118-,119+,120+,121+,122+/m1/s1 Image of MNXM27782
SMILES (mnx)[CH3:1][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:74](=[N:128][C@@H:62]([CH2:53][O:166][C@H:116]1[C@H:98]([OH:163])[C@@H:95]([OH:160])[C@H:102]([O:180][C@H:119]2[C@H:99]([OH:164])[C@@H:105]([O:184][C@H:114]3[C@H:78]([N:126]=[C:60]([CH3:8])[OH:141])[C@@H:103]([O:182][C@H:120]4[C@H:100]([OH:165])[C@@H:106]([O:185][C@H:115]5[C@H:79]([N:127]=[C:61]([CH3:9])[OH:142])[C@@H:104]([O:183][C@H:122]6[C@H:110]([O:189][C@@H:118]7[C@@H:97]([OH:162])[C@H:94]([OH:159])[C@H:81]([OH:146])[C@@H:56]([CH3:4])[O:169]7)[C@@H:108]([O:187][C@@H:113]7[C@H:76]([N:124]=[C:58]([CH3:6])[OH:139])[C@@H:91]([OH:156])[C@@H:83]([OH:148])[C@@H:65]([CH2:45][OH:130])[O:171]7)[C@@H:88]([OH:153])[C@@H:70]([CH2:50][OH:135])[O:176]6)[C@H:85]([OH:150])[C@@H:67]([CH2:47][OH:132])[O:173]5)[C@@H:89]([OH:154])[C@@H:73]([CH2:54][O:167][C@H:111]5[C@H:77]([N:125]=[C:59]([CH3:7])[OH:140])[C@@H:92]([OH:157])[C@H:101]([O:181][C@H:121]6[C@H:109]([O:188][C@@H:117]7[C@@H:96]([OH:161])[C@H:93]([OH:158])[C@H:80]([OH:145])[C@@H:55]([CH3:3])[O:168]7)[C@@H:107]([O:186][C@@H:112]7[C@H:75]([N:123]=[C:57]([CH3:5])[OH:138])[C@@H:90]([OH:155])[C@H:82]([OH:147])[C@@H:64]([CH2:44][OH:129])[O:170]7)[C@@H:87]([OH:152])[C@@H:69]([CH2:49][OH:134])[O:175]6)[C@@H:71]([CH2:51][OH:136])[O:177]5)[O:179]4)[C@H:84]([OH:149])[C@@H:66]([CH2:46][OH:131])[O:172]3)[C@@H:86]([OH:151])[C@@H:68]([CH2:48][OH:133])[O:174]2)[C@@H:72]([CH2:52][OH:137])[O:178]1)[C@@H:63](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:23][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH3:2])[OH:143])[OH:144]
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:LMSP0504BQ04
lipidmapsM:LMSP0504BQ04
JTEWJGQTBGJCCT-VZPWVHLSSA-N
GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0)
Hex(5)-HexNAc(5)-Fuc(2)-Cer 40:1
O2