| Properties | Image |
|---|
| MNX_ID | MNXM25013 |
 |
| reference | glycosphingo:TUZUKXWLUCACSR_HTOIFBJLSA_N |
| formula | C108H190N6O53 |
| global charge | 0 |
| mol weight | 2420.697 |
| InChIKey | TUZUKXWLUCACSR-HTOIFBJLSA-N |
| InChI | InChI=1S/C108H190N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(130)114-56(57(129)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)49-148-104-86(143)85(142)91(66(48-123)158-104)160-105-87(144)97(81(138)63(45-120)155-105)166-102-73(113-55(7)128)94(78(135)62(44-119)153-102)163-108-90(147)98(167-103-72(112-54(6)127)93(77(134)61(43-118)154-103)162-107-89(146)96(80(137)65(47-122)157-107)165-101-70(110-52(4)125)84(141)75(132)59(41-116)152-101)82(139)67(159-108)50-149-99-71(111-53(5)126)92(76(133)60(42-117)150-99)161-106-88(145)95(79(136)64(46-121)156-106)164-100-69(109-51(3)124)83(140)74(131)58(40-115)151-100/h36,38,56-67,69-108,115-123,129,131-147H,8-35,37,39-50H2,1-7H3,(H,109,124)(H,110,125)(H,111,126)(H,112,127)(H,113,128)(H,114,130)/b38-36+/t56-,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-/m0/s1 |
| SMILES | CCCCCCCCCCCCC/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](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]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]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C108H190N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(130)114-56(57(129)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)49-148-104-86(143)85(142)91(66(48-123)158-104)160-105-87(144)97(81(138)63(45-120)155-105)166-102-73(113-55(7)128)94(78(135)62(44-119)153-102)163-108-90(147)98(167-103-72(112-54(6)127)93(77(134)61(43-118)154-103)162-107-89(146)96(80(137)65(47-122)157-107)165-101-70(110-52(4)125)84(141)75(132)59(41-116)152-101)82(139)67(159-108)50-149-99-71(111-53(5)126)92(76(133)60(42-117)150-99)161-106-88(145)95(79(136)64(46-121)156-106)164-100-69(109-51(3)124)83(140)74(131)58(40-115)151-100/h36,38,56-67,69-108,115-123,129,131-147H,8-35,37,39-50H2,1-7H3,(H,109,124)(H,110,125)(H,111,126)(H,112,127)(H,113,128)(H,114,130)/b38-36+/t56-,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-/m0/s1 |
 |
| 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][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:68](=[N:114][C@@H:56]([CH2:49][O:148][C@H:104]1[C@H:86]([OH:143])[C@@H:85]([OH:142])[C@H:91]([O:160][C@H:105]2[C@H:87]([OH:144])[C@@H:97]([O:166][C@H:102]3[C@H:73]([N:113]=[C:55]([CH3:7])[OH:128])[C@@H:94]([O:163][C@H:108]4[C@H:90]([OH:147])[C@@H:98]([O:167][C@H:103]5[C@H:72]([N:112]=[C:54]([CH3:6])[OH:127])[C@@H:93]([O:162][C@H:107]6[C@H:89]([OH:146])[C@@H:96]([O:165][C@@H:101]7[C@H:70]([N:110]=[C:52]([CH3:4])[OH:125])[C@@H:84]([OH:141])[C@@H:75]([OH:132])[C@@H:59]([CH2:41][OH:116])[O:152]7)[C@@H:80]([OH:137])[C@@H:65]([CH2:47][OH:122])[O:157]6)[C@H:77]([OH:134])[C@@H:61]([CH2:43][OH:118])[O:154]5)[C@@H:82]([OH:139])[C@@H:67]([CH2:50][O:149][C@H:99]5[C@H:71]([N:111]=[C:53]([CH3:5])[OH:126])[C@@H:92]([O:161][C@H:106]6[C@H:88]([OH:145])[C@@H:95]([O:164][C@@H:100]7[C@H:69]([N:109]=[C:51]([CH3:3])[OH:124])[C@@H:83]([OH:140])[C@@H:74]([OH:131])[C@@H:58]([CH2:40][OH:115])[O:151]7)[C@@H:79]([OH:136])[C@@H:64]([CH2:46][OH:121])[O:156]6)[C@H:76]([OH:133])[C@@H:60]([CH2:42][OH:117])[O:150]5)[O:159]4)[C@H:78]([OH:135])[C@@H:62]([CH2:44][OH:119])[O:153]3)[C@@H:81]([OH:138])[C@@H:63]([CH2:45][OH:120])[O:155]2)[C@@H:66]([CH2:48][OH:123])[O:158]1)[C@@H:57](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:129])[OH:130] |
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