| Properties | Image |
|---|
| MNX_ID | MNXM27887 |
 |
| reference | glycosphingo:IETLJKWMNCSGRN_DWAOQCBKSA_N |
| formula | C118H209N5O58 |
| global charge | 0 |
| mol weight | 2625.947 |
| InChIKey | IETLJKWMNCSGRN-DWAOQCBKSA-N |
| InChI | InChI=1S/C118H209N5O58/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(139)123-61(62(138)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-160-112-94(155)91(152)103(72(54-133)171-112)177-117-96(157)105(82(143)66(48-127)166-117)179-109-76(120-58(4)135)86(147)100(69(51-130)168-109)174-115-95(156)104(81(142)65(47-126)164-115)178-110-77(121-59(5)136)88(149)102(71(53-132)169-110)176-118-98(159)107(84(145)73(172-118)56-161-108-75(119-57(3)134)85(146)99(68(50-129)167-108)173-113-92(153)89(150)79(140)63(45-124)162-113)180-111-78(122-60(6)137)87(148)101(70(52-131)170-111)175-116-97(158)106(83(144)67(49-128)165-116)181-114-93(154)90(151)80(141)64(46-125)163-114/h41,43,61-73,75-118,124-133,138,140-159H,7-40,42,44-56H2,1-6H3,(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,123,139)/b43-41+/t61-,62+,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+,115-,116-,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](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[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)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C118H209N5O58/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(139)123-61(62(138)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-160-112-94(155)91(152)103(72(54-133)171-112)177-117-96(157)105(82(143)66(48-127)166-117)179-109-76(120-58(4)135)86(147)100(69(51-130)168-109)174-115-95(156)104(81(142)65(47-126)164-115)178-110-77(121-59(5)136)88(149)102(71(53-132)169-110)176-118-98(159)107(84(145)73(172-118)56-161-108-75(119-57(3)134)85(146)99(68(50-129)167-108)173-113-92(153)89(150)79(140)63(45-124)162-113)180-111-78(122-60(6)137)87(148)101(70(52-131)170-111)175-116-97(158)106(83(144)67(49-128)165-116)181-114-93(154)90(151)80(141)64(46-125)163-114/h41,43,61-73,75-118,124-133,138,140-159H,7-40,42,44-56H2,1-6H3,(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,123,139)/b43-41+/t61-,62+,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+,115-,116-,117-,118-/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][CH2:29][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][CH2:44][C:74](=[N:123][C@@H:61]([CH2:55][O:160][C@H:112]1[C@H:94]([OH:155])[C@@H:91]([OH:152])[C@H:103]([O:177][C@H:117]2[C@H:96]([OH:157])[C@@H:105]([O:179][C@H:109]3[C@H:76]([N:120]=[C:58]([CH3:4])[OH:135])[C@@H:86]([OH:147])[C@H:100]([O:174][C@H:115]4[C@H:95]([OH:156])[C@@H:104]([O:178][C@H:110]5[C@H:77]([N:121]=[C:59]([CH3:5])[OH:136])[C@@H:88]([OH:149])[C@H:102]([O:176][C@H:118]6[C@H:98]([OH:159])[C@@H:107]([O:180][C@H:111]7[C@H:78]([N:122]=[C:60]([CH3:6])[OH:137])[C@@H:87]([OH:148])[C@H:101]([O:175][C@H:116]8[C@H:97]([OH:158])[C@@H:106]([O:181][C@@H:114]9[C@H:93]([OH:154])[C@@H:90]([OH:151])[C@@H:80]([OH:141])[C@@H:64]([CH2:46][OH:125])[O:163]9)[C@@H:83]([OH:144])[C@@H:67]([CH2:49][OH:128])[O:165]8)[C@@H:70]([CH2:52][OH:131])[O:170]7)[C@@H:84]([OH:145])[C@@H:73]([CH2:56][O:161][C@H:108]7[C@H:75]([N:119]=[C:57]([CH3:3])[OH:134])[C@@H:85]([OH:146])[C@H:99]([O:173][C@H:113]8[C@H:92]([OH:153])[C@@H:89]([OH:150])[C@@H:79]([OH:140])[C@@H:63]([CH2:45][OH:124])[O:162]8)[C@@H:68]([CH2:50][OH:129])[O:167]7)[O:172]6)[C@@H:71]([CH2:53][OH:132])[O:169]5)[C@@H:81]([OH:142])[C@@H:65]([CH2:47][OH:126])[O:164]4)[C@@H:69]([CH2:51][OH:130])[O:168]3)[C@@H:82]([OH:143])[C@@H:66]([CH2:48][OH:127])[O:166]2)[C@@H:72]([CH2:54][OH:133])[O:171]1)[C@@H:62](/[CH:43]=[CH:41]/[CH2:39][CH2:37][CH2:35][CH2:33][CH2:31][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:138])[OH:139] |
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