| Properties | Image |
|---|
| MNX_ID | MNXM26203 |
 |
| reference | glycosphingo:NYZPFLCWNPBKCO_AKFMFXHXSA_J |
| formula | C112H190N6O55 |
| global charge | -4 |
| mol weight | 2500.739 |
| InChIKey | NYZPFLCWNPBKCO-AKFMFXHXSA-J |
| InChI | InChI=1S/C112H194N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-76(138)118-62(63(131)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)55-158-102-90(147)88(145)94(73(53-124)161-102)165-103-91(148)89(146)93(74(54-125)162-103)164-101-81(117-61(7)130)95(87(144)75(163-101)56-159-109(105(150)151)44-64(132)79(115-59(5)128)98(169-109)85(142)71(51-122)167-110(106(152)153)45-65(133)77(113-57(3)126)96(170-110)82(139)68(136)48-119)166-104-92(149)100(84(141)70(50-121)160-104)173-112(108(156)157)47-67(135)80(116-60(6)129)99(172-112)86(143)72(52-123)168-111(107(154)155)46-66(134)78(114-58(4)127)97(171-111)83(140)69(137)49-120/h40,42,62-75,77-104,119-125,131-137,139-149H,8-39,41,43-56H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,138)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/p-4/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-,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]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](CO)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)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](CO)O[C@]6(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C112H194N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-76(138)118-62(63(131)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)55-158-102-90(147)88(145)94(73(53-124)161-102)165-103-91(148)89(146)93(74(54-125)162-103)164-101-81(117-61(7)130)95(87(144)75(163-101)56-159-109(105(150)151)44-64(132)79(115-59(5)128)98(169-109)85(142)71(51-122)167-110(106(152)153)45-65(133)77(113-57(3)126)96(170-110)82(139)68(136)48-119)166-104-92(149)100(84(141)70(50-121)160-104)173-112(108(156)157)47-67(135)80(116-60(6)129)99(172-112)86(143)72(52-123)168-111(107(154)155)46-66(134)78(114-58(4)127)97(171-111)83(140)69(137)49-120/h40,42,62-75,77-104,119-125,131-137,139-149H,8-39,41,43-56H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,138)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/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-,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:76](=[N:118][C@@H:62]([CH2:55][O:158][C@H:102]1[C@H:90]([OH:147])[C@@H:88]([OH:145])[C@H:94]([O:165][C@H:103]2[C@H:91]([OH:148])[C@@H:89]([OH:146])[C@@H:93]([O:164][C@H:101]3[C@H:81]([N:117]=[C:61]([CH3:7])[OH:130])[C@@H:95]([O:166][C@H:104]4[C@H:92]([OH:149])[C@@H:100]([O:173][C@:112]5([C:108](=[O:156])[OH:157])[CH2:47][C@H:67]([OH:135])[C@@H:80]([N:116]=[C:60]([CH3:6])[OH:129])[C@H:99]([C@@H:86]([C@@H:72]([CH2:52][OH:123])[O:168][C@:111]6([C:107](=[O:154])[OH:155])[CH2:46][C@H:66]([OH:134])[C@@H:78]([N:114]=[C:58]([CH3:4])[OH:127])[C@H:97]([C@@H:83]([C@@H:69]([CH2:49][OH:120])[OH:137])[OH:140])[O:171]6)[OH:143])[O:172]5)[C@@H:84]([OH:141])[C@@H:70]([CH2:50][OH:121])[O:160]4)[C@@H:87]([OH:144])[C@@H:75]([CH2:56][O:159][C@:109]4([C:105](=[O:150])[OH:151])[CH2:44][C@H:64]([OH:132])[C@@H:79]([N:115]=[C:59]([CH3:5])[OH:128])[C@H:98]([C@@H:85]([C@@H:71]([CH2:51][OH:122])[O:167][C@:110]5([C:106](=[O:152])[OH:153])[CH2:45][C@H:65]([OH:133])[C@@H:77]([N:113]=[C:57]([CH3:3])[OH:126])[C@H:96]([C@@H:82]([C@@H:68]([CH2:48][OH:119])[OH:136])[OH:139])[O:170]5)[OH:142])[O:169]4)[O:163]3)[C@@H:74]([CH2:54][OH:125])[O:162]2)[C@@H:73]([CH2:53][OH:124])[O:161]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:131])[OH:138] |
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