| Properties | Image |
|---|
| MNX_ID | MNXM27207 |
 |
| reference | glycosphingo:NOQPBFNDUMEIFH_VSTMHUBESA_N |
| formula | C112H198N6O53 |
| global charge | 0 |
| mol weight | 2476.805 |
| InChIKey | NOQPBFNDUMEIFH-VSTMHUBESA-N |
| InChI | InChI=1S/C112H198N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(134)118-60(61(133)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-152-108-90(147)89(146)98(70(52-127)162-108)167-111-93(150)101(82(139)66(48-123)158-111)170-106-76(116-58(6)131)88(145)97(69(51-126)160-106)166-112-94(151)102(171-107-77(117-59(7)132)87(144)96(68(50-125)161-107)165-110-92(149)100(81(138)65(47-122)157-110)169-105-74(114-56(4)129)85(142)79(136)63(45-120)155-105)83(140)71(163-112)54-153-103-75(115-57(5)130)86(143)95(67(49-124)159-103)164-109-91(148)99(80(137)64(46-121)156-109)168-104-73(113-55(3)128)84(141)78(135)62(44-119)154-104/h40,42,60-71,73-112,119-127,133,135-151H,8-39,41,43-54H2,1-7H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,134)/b42-40+/t60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,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-/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]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](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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=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)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C112H198N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(134)118-60(61(133)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-152-108-90(147)89(146)98(70(52-127)162-108)167-111-93(150)101(82(139)66(48-123)158-111)170-106-76(116-58(6)131)88(145)97(69(51-126)160-106)166-112-94(151)102(171-107-77(117-59(7)132)87(144)96(68(50-125)161-107)165-110-92(149)100(81(138)65(47-122)157-110)169-105-74(114-56(4)129)85(142)79(136)63(45-120)155-105)83(140)71(163-112)54-153-103-75(115-57(5)130)86(143)95(67(49-124)159-103)164-109-91(148)99(80(137)64(46-121)156-109)168-104-73(113-55(3)128)84(141)78(135)62(44-119)154-104/h40,42,60-71,73-112,119-127,133,135-151H,8-39,41,43-54H2,1-7H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,134)/b42-40+/t60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,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-/m0/s1 |
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| 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][CH2:28][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:72](=[N:118][C@@H:60]([CH2:53][O:152][C@H:108]1[C@H:90]([OH:147])[C@@H:89]([OH:146])[C@H:98]([O:167][C@H:111]2[C@H:93]([OH:150])[C@@H:101]([O:170][C@H:106]3[C@H:76]([N:116]=[C:58]([CH3:6])[OH:131])[C@@H:88]([OH:145])[C@H:97]([O:166][C@H:112]4[C@H:94]([OH:151])[C@@H:102]([O:171][C@H:107]5[C@H:77]([N:117]=[C:59]([CH3:7])[OH:132])[C@@H:87]([OH:144])[C@H:96]([O:165][C@H:110]6[C@H:92]([OH:149])[C@@H:100]([O:169][C@@H:105]7[C@H:74]([N:114]=[C:56]([CH3:4])[OH:129])[C@@H:85]([OH:142])[C@@H:79]([OH:136])[C@@H:63]([CH2:45][OH:120])[O:155]7)[C@@H:81]([OH:138])[C@@H:65]([CH2:47][OH:122])[O:157]6)[C@@H:68]([CH2:50][OH:125])[O:161]5)[C@@H:83]([OH:140])[C@@H:71]([CH2:54][O:153][C@H:103]5[C@H:75]([N:115]=[C:57]([CH3:5])[OH:130])[C@@H:86]([OH:143])[C@H:95]([O:164][C@H:109]6[C@H:91]([OH:148])[C@@H:99]([O:168][C@@H:104]7[C@H:73]([N:113]=[C:55]([CH3:3])[OH:128])[C@@H:84]([OH:141])[C@@H:78]([OH:135])[C@@H:62]([CH2:44][OH:119])[O:154]7)[C@@H:80]([OH:137])[C@@H:64]([CH2:46][OH:121])[O:156]6)[C@@H:67]([CH2:49][OH:124])[O:159]5)[O:163]4)[C@@H:69]([CH2:51][OH:126])[O:160]3)[C@@H:82]([OH:139])[C@@H:66]([CH2:48][OH:123])[O:158]2)[C@@H:70]([CH2:52][OH:127])[O:162]1)[C@@H:61](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:133])[OH:134] |
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