| Properties | Image |
|---|
| MNX_ID | MNXM27109 |
 |
| reference | glycosphingo:ZHCPQVWCRAQWAX_XBMCUZDNSA_N |
| formula | C110H195N5O53 |
| global charge | 0 |
| mol weight | 2435.752 |
| InChIKey | ZHCPQVWCRAQWAX-XBMCUZDNSA-N |
| InChI | InChI=1S/C110H195N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(130)115-58(59(129)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-149-105-88(144)86(142)96(68(51-124)159-105)164-109-90(146)98(78(134)63(46-119)155-109)166-103-73(113-56(5)127)84(140)95(67(50-123)157-103)163-110-92(148)100(167-104-74(114-57(6)128)83(139)94(66(49-122)158-104)162-107-89(145)97(77(133)62(45-118)153-107)165-102-71(111-54(3)125)81(137)75(131)60(43-116)151-102)80(136)69(160-110)53-150-101-72(112-55(4)126)82(138)93(65(48-121)156-101)161-108-91(147)99(79(135)64(47-120)154-108)168-106-87(143)85(141)76(132)61(44-117)152-106/h39,41,58-69,71-110,116-124,129,131-148H,7-38,40,42-53H2,1-6H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,130)/b41-39+/t58-,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-,99-,100-,101+,102-,103-,104-,105+,106+,107-,108-,109-,110-/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]7O)[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/C110H195N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(130)115-58(59(129)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-149-105-88(144)86(142)96(68(51-124)159-105)164-109-90(146)98(78(134)63(46-119)155-109)166-103-73(113-56(5)127)84(140)95(67(50-123)157-103)163-110-92(148)100(167-104-74(114-57(6)128)83(139)94(66(49-122)158-104)162-107-89(145)97(77(133)62(45-118)153-107)165-102-71(111-54(3)125)81(137)75(131)60(43-116)151-102)80(136)69(160-110)53-150-101-72(112-55(4)126)82(138)93(65(48-121)156-101)161-108-91(147)99(79(135)64(47-120)154-108)168-106-87(143)85(141)76(132)61(44-117)152-106/h39,41,58-69,71-110,116-124,129,131-148H,7-38,40,42-53H2,1-6H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,130)/b41-39+/t58-,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-,99-,100-,101+,102-,103-,104-,105+,106+,107-,108-,109-,110-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:70](=[N:115][C@@H:58]([CH2:52][O:149][C@H:105]1[C@H:88]([OH:144])[C@@H:86]([OH:142])[C@H:96]([O:164][C@H:109]2[C@H:90]([OH:146])[C@@H:98]([O:166][C@H:103]3[C@H:73]([N:113]=[C:56]([CH3:5])[OH:127])[C@@H:84]([OH:140])[C@H:95]([O:163][C@H:110]4[C@H:92]([OH:148])[C@@H:100]([O:167][C@H:104]5[C@H:74]([N:114]=[C:57]([CH3:6])[OH:128])[C@@H:83]([OH:139])[C@H:94]([O:162][C@H:107]6[C@H:89]([OH:145])[C@@H:97]([O:165][C@H:102]7[C@H:71]([N:111]=[C:54]([CH3:3])[OH:125])[C@@H:81]([OH:137])[C@H:75]([OH:131])[C@@H:60]([CH2:43][OH:116])[O:151]7)[C@@H:77]([OH:133])[C@@H:62]([CH2:45][OH:118])[O:153]6)[C@@H:66]([CH2:49][OH:122])[O:158]5)[C@@H:80]([OH:136])[C@@H:69]([CH2:53][O:150][C@H:101]5[C@H:72]([N:112]=[C:55]([CH3:4])[OH:126])[C@@H:82]([OH:138])[C@H:93]([O:161][C@H:108]6[C@H:91]([OH:147])[C@@H:99]([O:168][C@@H:106]7[C@H:87]([OH:143])[C@@H:85]([OH:141])[C@@H:76]([OH:132])[C@@H:61]([CH2:44][OH:117])[O:152]7)[C@@H:79]([OH:135])[C@@H:64]([CH2:47][OH:120])[O:154]6)[C@@H:65]([CH2:48][OH:121])[O:156]5)[O:160]4)[C@@H:67]([CH2:50][OH:123])[O:157]3)[C@@H:78]([OH:134])[C@@H:63]([CH2:46][OH:119])[O:155]2)[C@@H:68]([CH2:51][OH:124])[O:159]1)[C@@H:59](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:129])[OH:130] |
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