| Properties | Image |
|---|
| MNX_ID | MNXM27604 |
 |
| reference | glycosphingo:KKQMDTDEHMMSJQ_OYQNOULJSA_N |
| formula | C114H200N6O53 |
| global charge | 0 |
| mol weight | 2502.843 |
| InChIKey | KKQMDTDEHMMSJQ-OYQNOULJSA-N |
| InChI | InChI=1S/C114H200N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(136)120-62(63(135)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-154-110-92(149)91(148)97(72(54-129)164-110)166-111-93(150)103(87(144)69(51-126)161-111)172-108-79(119-61(7)134)100(84(141)68(50-125)159-108)169-114-96(153)104(173-109-78(118-60(6)133)99(83(140)67(49-124)160-109)168-113-95(152)102(86(143)71(53-128)163-113)171-107-76(116-58(4)131)90(147)81(138)65(47-122)158-107)88(145)73(165-114)56-155-105-77(117-59(5)132)98(82(139)66(48-123)156-105)167-112-94(151)101(85(142)70(52-127)162-112)170-106-75(115-57(3)130)89(146)80(137)64(46-121)157-106/h22-23,42,44,62-73,75-114,121-129,135,137-153H,8-21,24-41,43,45-56H2,1-7H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,136)/b23-22-,44-42+/t62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,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-,113-,114-/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C114H200N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(136)120-62(63(135)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-154-110-92(149)91(148)97(72(54-129)164-110)166-111-93(150)103(87(144)69(51-126)161-111)172-108-79(119-61(7)134)100(84(141)68(50-125)159-108)169-114-96(153)104(173-109-78(118-60(6)133)99(83(140)67(49-124)160-109)168-113-95(152)102(86(143)71(53-128)163-113)171-107-76(116-58(4)131)90(147)81(138)65(47-122)158-107)88(145)73(165-114)56-155-105-77(117-59(5)132)98(82(139)66(48-123)156-105)167-112-94(151)101(85(142)70(52-127)162-112)170-106-75(115-57(3)130)89(146)80(137)64(46-121)157-106/h22-23,42,44,62-73,75-114,121-129,135,137-153H,8-21,24-41,43,45-56H2,1-7H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,136)/b23-22-,44-42+/t62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,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-,113-,114-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20]/[CH:22]=[CH:23]\[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][CH2:45][C:74](=[N:120][C@@H:62]([CH2:55][O:154][C@H:110]1[C@H:92]([OH:149])[C@@H:91]([OH:148])[C@H:97]([O:166][C@H:111]2[C@H:93]([OH:150])[C@@H:103]([O:172][C@H:108]3[C@H:79]([N:119]=[C:61]([CH3:7])[OH:134])[C@@H:100]([O:169][C@H:114]4[C@H:96]([OH:153])[C@@H:104]([O:173][C@H:109]5[C@H:78]([N:118]=[C:60]([CH3:6])[OH:133])[C@@H:99]([O:168][C@H:113]6[C@H:95]([OH:152])[C@@H:102]([O:171][C@@H:107]7[C@H:76]([N:116]=[C:58]([CH3:4])[OH:131])[C@@H:90]([OH:147])[C@@H:81]([OH:138])[C@@H:65]([CH2:47][OH:122])[O:158]7)[C@@H:86]([OH:143])[C@@H:71]([CH2:53][OH:128])[O:163]6)[C@H:83]([OH:140])[C@@H:67]([CH2:49][OH:124])[O:160]5)[C@@H:88]([OH:145])[C@@H:73]([CH2:56][O:155][C@H:105]5[C@H:77]([N:117]=[C:59]([CH3:5])[OH:132])[C@@H:98]([O:167][C@H:112]6[C@H:94]([OH:151])[C@@H:101]([O:170][C@@H:106]7[C@H:75]([N:115]=[C:57]([CH3:3])[OH:130])[C@@H:89]([OH:146])[C@@H:80]([OH:137])[C@@H:64]([CH2:46][OH:121])[O:157]7)[C@@H:85]([OH:142])[C@@H:70]([CH2:52][OH:127])[O:162]6)[C@H:82]([OH:139])[C@@H:66]([CH2:48][OH:123])[O:156]5)[O:165]4)[C@H:84]([OH:141])[C@@H:68]([CH2:50][OH:125])[O:159]3)[C@@H:87]([OH:144])[C@@H:69]([CH2:51][OH:126])[O:161]2)[C@@H:72]([CH2:54][OH:129])[O:164]1)[C@@H:63](/[CH:44]=[CH:42]/[CH2:40][CH2:38][CH2:36][CH2:34][CH2:32][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:135])[OH:136] |
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