| Properties | Image |
|---|
| MNX_ID | MNXM1107062 |
 |
| reference | glycosphingo:VXOXNDUIKARIRF_WCEAKTJESA_L |
| formula | C118H204N6O59 |
| global charge | -2 |
| mol weight | 2650.913 |
| InChIKey | VXOXNDUIKARIRF-WCEAKTJESA-L |
| InChI | InChI=1S/C118H206N6O59/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-76(144)124-62(63(139)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)55-164-110-92(155)91(154)100(74(54-133)172-110)177-111-93(156)103(84(147)68(48-127)166-111)178-108-80(122-60(6)137)89(152)98(72(52-131)170-108)174-112-94(157)104(179-109-81(123-61(7)138)90(153)99(73(53-132)171-109)176-114-96(159)106(86(149)70(50-129)168-114)183-118(116(162)163)45-65(141)78(120-58(4)135)102(181-118)83(146)67(143)47-126)87(150)75(173-112)56-165-107-79(121-59(5)136)88(151)97(71(51-130)169-107)175-113-95(158)105(85(148)69(49-128)167-113)182-117(115(160)161)44-64(140)77(119-57(3)134)101(180-117)82(145)66(142)46-125/h40,42,62-75,77-114,125-133,139-143,145-159H,8-39,41,43-56H2,1-7H3,(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,123,138)(H,124,144)(H,160,161)(H,162,163)/p-2/b42-40+/t62-,63+,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,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-,117-,118-/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@]7(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[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@]7(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[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/C118H206N6O59/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-76(144)124-62(63(139)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)55-164-110-92(155)91(154)100(74(54-133)172-110)177-111-93(156)103(84(147)68(48-127)166-111)178-108-80(122-60(6)137)89(152)98(72(52-131)170-108)174-112-94(157)104(179-109-81(123-61(7)138)90(153)99(73(53-132)171-109)176-114-96(159)106(86(149)70(50-129)168-114)183-118(116(162)163)45-65(141)78(120-58(4)135)102(181-118)83(146)67(143)47-126)87(150)75(173-112)56-165-107-79(121-59(5)136)88(151)97(71(51-130)169-107)175-113-95(158)105(85(148)69(49-128)167-113)182-117(115(160)161)44-64(140)77(119-57(3)134)101(180-117)82(145)66(142)46-125/h40,42,62-75,77-114,125-133,139-143,145-159H,8-39,41,43-56H2,1-7H3,(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,123,138)(H,124,144)(H,160,161)(H,162,163)/b42-40+/t62-,63+,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,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-,117-,118-/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:76](=[N:124][C@@H:62]([CH2:55][O:164][C@H:110]1[C@H:92]([OH:155])[C@@H:91]([OH:154])[C@H:100]([O:177][C@H:111]2[C@H:93]([OH:156])[C@@H:103]([O:178][C@H:108]3[C@H:80]([N:122]=[C:60]([CH3:6])[OH:137])[C@@H:89]([OH:152])[C@H:98]([O:174][C@H:112]4[C@H:94]([OH:157])[C@@H:104]([O:179][C@@H:109]5[C@H:81]([N:123]=[C:61]([CH3:7])[OH:138])[C@@H:90]([OH:153])[C@H:99]([O:176][C@H:114]6[C@H:96]([OH:159])[C@@H:106]([O:183][C@:118]7([C:116](=[O:162])[OH:163])[CH2:45][C@H:65]([OH:141])[C@@H:78]([N:120]=[C:58]([CH3:4])[OH:135])[C@H:102]([C@@H:83]([C@@H:67]([CH2:47][OH:126])[OH:143])[OH:146])[O:181]7)[C@@H:86]([OH:149])[C@@H:70]([CH2:50][OH:129])[O:168]6)[C@@H:73]([CH2:53][OH:132])[O:171]5)[C@@H:87]([OH:150])[C@@H:75]([CH2:56][O:165][C@H:107]5[C@H:79]([N:121]=[C:59]([CH3:5])[OH:136])[C@@H:88]([OH:151])[C@H:97]([O:175][C@H:113]6[C@H:95]([OH:158])[C@@H:105]([O:182][C@:117]7([C:115](=[O:160])[OH:161])[CH2:44][C@H:64]([OH:140])[C@@H:77]([N:119]=[C:57]([CH3:3])[OH:134])[C@H:101]([C@@H:82]([C@@H:66]([CH2:46][OH:125])[OH:142])[OH:145])[O:180]7)[C@@H:85]([OH:148])[C@@H:69]([CH2:49][OH:128])[O:167]6)[C@@H:71]([CH2:51][OH:130])[O:169]5)[O:173]4)[C@@H:72]([CH2:52][OH:131])[O:170]3)[C@@H:84]([OH:147])[C@@H:68]([CH2:48][OH:127])[O:166]2)[C@@H:74]([CH2:54][OH:133])[O:172]1)[C@@H:63](/[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:139])[OH:144] |
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