| Properties | Image |
|---|
| MNX_ID | MNXM524771 |
 |
| reference | glycosphingo:XXQWSRIMTJTZOC_OHFOWZKCSA_J |
| formula | C106H176N6O55 |
| global charge | -4 |
| mol weight | 2414.561 |
| InChIKey | XXQWSRIMTJTZOC-OHFOWZKCSA-J |
| InChI | InChI=1S/C106H180N6O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-70(133)112-56(57(125)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)49-152-96-83(141)82(140)86(67(47-118)155-96)158-98-85(143)94(167-106(102(150)151)41-61(129)74(110-54(6)123)92(165-106)80(138)66(46-117)161-104(100(146)147)39-59(127)72(108-52(4)121)90(163-104)77(135)63(131)43-114)87(68(48-119)156-98)159-95-75(111-55(7)124)88(81(139)69(157-95)50-153-103(99(144)145)38-58(126)71(107-51(3)120)89(162-103)76(134)62(130)42-113)160-97-84(142)93(79(137)65(45-116)154-97)166-105(101(148)149)40-60(128)73(109-53(5)122)91(164-105)78(136)64(132)44-115/h22-23,34,36,56-69,71-98,113-119,125-132,134-143H,8-21,24-33,35,37-50H2,1-7H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,124)(H,112,133)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/p-4/b23-22-,36-34+/t56-,57+,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,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-,103+,104+,105-,106-/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)N[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@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H](O)[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](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C106H180N6O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-70(133)112-56(57(125)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)49-152-96-83(141)82(140)86(67(47-118)155-96)158-98-85(143)94(167-106(102(150)151)41-61(129)74(110-54(6)123)92(165-106)80(138)66(46-117)161-104(100(146)147)39-59(127)72(108-52(4)121)90(163-104)77(135)63(131)43-114)87(68(48-119)156-98)159-95-75(111-55(7)124)88(81(139)69(157-95)50-153-103(99(144)145)38-58(126)71(107-51(3)120)89(162-103)76(134)62(130)42-113)160-97-84(142)93(79(137)65(45-116)154-97)166-105(101(148)149)40-60(128)73(109-53(5)122)91(164-105)78(136)64(132)44-115/h22-23,34,36,56-69,71-98,113-119,125-132,134-143H,8-21,24-33,35,37-50H2,1-7H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,124)(H,112,133)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/b23-22-,36-34+/t56-,57+,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,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-,103+,104+,105-,106-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20]/[CH:22]=[CH:23]\[CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][C:70](=[N:112][C@@H:56]([CH2:49][O:152][C@H:96]1[C@H:83]([OH:141])[C@@H:82]([OH:140])[C@H:86]([O:158][C@H:98]2[C@H:85]([OH:143])[C@@H:94]([O:167][C@:106]3([C:102](=[O:150])[OH:151])[CH2:41][C@H:61]([OH:129])[C@@H:74]([N:110]=[C:54]([CH3:6])[OH:123])[C@H:92]([C@@H:80]([C@@H:66]([CH2:46][OH:117])[O:161][C@:104]4([C:100](=[O:146])[OH:147])[CH2:39][C@H:59]([OH:127])[C@@H:72]([N:108]=[C:52]([CH3:4])[OH:121])[C@H:90]([C@@H:77]([C@@H:63]([CH2:43][OH:114])[OH:131])[OH:135])[O:163]4)[OH:138])[O:165]3)[C@@H:87]([O:159][C@H:95]3[C@H:75]([N:111]=[C:55]([CH3:7])[OH:124])[C@@H:88]([O:160][C@H:97]4[C@H:84]([OH:142])[C@@H:93]([O:166][C@:105]5([C:101](=[O:148])[OH:149])[CH2:40][C@H:60]([OH:128])[C@@H:73]([N:109]=[C:53]([CH3:5])[OH:122])[C@H:91]([C@@H:78]([C@@H:64]([CH2:44][OH:115])[OH:132])[OH:136])[O:164]5)[C@@H:79]([OH:137])[C@@H:65]([CH2:45][OH:116])[O:154]4)[C@@H:81]([OH:139])[C@@H:69]([CH2:50][O:153][C@:103]4([C:99](=[O:144])[OH:145])[CH2:38][C@H:58]([OH:126])[C@@H:71]([N:107]=[C:51]([CH3:3])[OH:120])[C@H:89]([C@@H:76]([C@@H:62]([CH2:42][OH:113])[OH:130])[OH:134])[O:162]4)[O:157]3)[C@@H:68]([CH2:48][OH:119])[O:156]2)[C@@H:67]([CH2:47][OH:118])[O:155]1)[C@@H:57](/[CH:36]=[CH:34]/[CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:125])[OH:133] |
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