| Properties | Image |
|---|
| MNX_ID | MNXM24610 |
 |
| reference | glycosphingo:HZBVCALXAWETCN_CORAFSACSA_N |
| formula | C110H194N4O53 |
| global charge | 0 |
| mol weight | 2420.737 |
| InChIKey | HZBVCALXAWETCN-CORAFSACSA-N |
| InChI | InChI=1S/C110H194N4O53/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(128)114-58(59(127)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-148-104-88(143)85(140)96(68(52-123)158-104)163-109-89(144)97(76(131)62(46-117)154-109)164-102-72(112-56(4)125)82(137)95(67(51-122)156-102)162-110-92(147)100(165-103-73(113-57(5)126)81(136)94(66(50-121)157-103)161-108-91(146)99(78(133)64(48-119)153-108)167-106-87(142)84(139)75(130)61(45-116)151-106)79(134)69(159-110)54-149-101-71(111-55(3)124)80(135)93(65(49-120)155-101)160-107-90(145)98(77(132)63(47-118)152-107)166-105-86(141)83(138)74(129)60(44-115)150-105/h20-21,40,42,58-69,71-110,115-123,127,129-147H,6-19,22-39,41,43-54H2,1-5H3,(H,111,124)(H,112,125)(H,113,126)(H,114,128)/b21-20-,42-40+/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 | 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]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]7O)[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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C110H194N4O53/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(128)114-58(59(127)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-148-104-88(143)85(140)96(68(52-123)158-104)163-109-89(144)97(76(131)62(46-117)154-109)164-102-72(112-56(4)125)82(137)95(67(51-122)156-102)162-110-92(147)100(165-103-73(113-57(5)126)81(136)94(66(50-121)157-103)161-108-91(146)99(78(133)64(48-119)153-108)167-106-87(142)84(139)75(130)61(45-116)151-106)79(134)69(159-110)54-149-101-71(111-55(3)124)80(135)93(65(49-120)155-101)160-107-90(145)98(77(132)63(47-118)152-107)166-105-86(141)83(138)74(129)60(44-115)150-105/h20-21,40,42,58-69,71-110,115-123,127,129-147H,6-19,22-39,41,43-54H2,1-5H3,(H,111,124)(H,112,125)(H,113,126)(H,114,128)/b21-20-,42-40+/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 (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18]/[CH:20]=[CH:21]\[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:70](=[N:114][C@@H:58]([CH2:53][O:148][C@H:104]1[C@H:88]([OH:143])[C@@H:85]([OH:140])[C@H:96]([O:163][C@H:109]2[C@H:89]([OH:144])[C@@H:97]([O:164][C@H:102]3[C@H:72]([N:112]=[C:56]([CH3:4])[OH:125])[C@@H:82]([OH:137])[C@H:95]([O:162][C@H:110]4[C@H:92]([OH:147])[C@@H:100]([O:165][C@H:103]5[C@H:73]([N:113]=[C:57]([CH3:5])[OH:126])[C@@H:81]([OH:136])[C@H:94]([O:161][C@H:108]6[C@H:91]([OH:146])[C@@H:99]([O:167][C@@H:106]7[C@H:87]([OH:142])[C@@H:84]([OH:139])[C@@H:75]([OH:130])[C@@H:61]([CH2:45][OH:116])[O:151]7)[C@@H:78]([OH:133])[C@@H:64]([CH2:48][OH:119])[O:153]6)[C@@H:66]([CH2:50][OH:121])[O:157]5)[C@@H:79]([OH:134])[C@@H:69]([CH2:54][O:149][C@H:101]5[C@H:71]([N:111]=[C:55]([CH3:3])[OH:124])[C@@H:80]([OH:135])[C@H:93]([O:160][C@H:107]6[C@H:90]([OH:145])[C@@H:98]([O:166][C@@H:105]7[C@H:86]([OH:141])[C@@H:83]([OH:138])[C@@H:74]([OH:129])[C@@H:60]([CH2:44][OH:115])[O:150]7)[C@@H:77]([OH:132])[C@@H:63]([CH2:47][OH:118])[O:152]6)[C@@H:65]([CH2:49][OH:120])[O:155]5)[O:159]4)[C@@H:67]([CH2:51][OH:122])[O:156]3)[C@@H:76]([OH:131])[C@@H:62]([CH2:46][OH:117])[O:154]2)[C@@H:68]([CH2:52][OH:123])[O:158]1)[C@@H:59](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:127])[OH:128] |
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