| Properties | Image |
|---|
| MNX_ID | MNXM23112 |
 |
| reference | glycosphingo:PNNUQRKCMKCXCY_SAMZBNGVSA_M |
| formula | C109H190N5O52 |
| global charge | -1 |
| mol weight | 2402.702 |
| InChIKey | PNNUQRKCMKCXCY-SAMZBNGVSA-M |
| InChI | InChI=1S/C109H191N5O52/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-71(130)113-59(60(127)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)54-149-103-88(143)86(141)95(69(52-122)157-103)162-105-89(144)97(79(134)64(47-117)152-105)163-101-75(111-57(4)125)83(138)93(67(50-120)155-101)160-106-90(145)98(81(136)70(158-106)55-150-100-74(110-56(3)124)82(137)92(66(49-119)154-100)159-104-87(142)85(140)78(133)63(46-116)151-104)164-102-76(112-58(5)126)84(139)94(68(51-121)156-102)161-107-91(146)99(80(135)65(48-118)153-107)166-109(108(147)148)44-61(128)73(114-72(131)53-123)96(165-109)77(132)62(129)45-115/h20-21,40,42,59-70,73-107,115-123,127-129,132-146H,6-19,22-39,41,43-55H2,1-5H3,(H,110,124)(H,111,125)(H,112,126)(H,113,130)(H,114,131)(H,147,148)/p-1/b21-20-,42-40+/t59-,60+,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,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-,109-/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]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(=O)CO)[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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C109H191N5O52/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-71(130)113-59(60(127)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)54-149-103-88(143)86(141)95(69(52-122)157-103)162-105-89(144)97(79(134)64(47-117)152-105)163-101-75(111-57(4)125)83(138)93(67(50-120)155-101)160-106-90(145)98(81(136)70(158-106)55-150-100-74(110-56(3)124)82(137)92(66(49-119)154-100)159-104-87(142)85(140)78(133)63(46-116)151-104)164-102-76(112-58(5)126)84(139)94(68(51-121)156-102)161-107-91(146)99(80(135)65(48-118)153-107)166-109(108(147)148)44-61(128)73(114-72(131)53-123)96(165-109)77(132)62(129)45-115/h20-21,40,42,59-70,73-107,115-123,127-129,132-146H,6-19,22-39,41,43-55H2,1-5H3,(H,110,124)(H,111,125)(H,112,126)(H,113,130)(H,114,131)(H,147,148)/b21-20-,42-40+/t59-,60+,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,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-,109-/m0/s1 |
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| 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:71](=[N:113][C@@H:59]([CH2:54][O:149][C@H:103]1[C@H:88]([OH:143])[C@@H:86]([OH:141])[C@H:95]([O:162][C@H:105]2[C@H:89]([OH:144])[C@@H:97]([O:163][C@H:101]3[C@H:75]([N:111]=[C:57]([CH3:4])[OH:125])[C@@H:83]([OH:138])[C@H:93]([O:160][C@H:106]4[C@H:90]([OH:145])[C@@H:98]([O:164][C@H:102]5[C@H:76]([N:112]=[C:58]([CH3:5])[OH:126])[C@@H:84]([OH:139])[C@H:94]([O:161][C@H:107]6[C@H:91]([OH:146])[C@@H:99]([O:166][C@:109]7([C:108](=[O:147])[OH:148])[CH2:44][C@H:61]([OH:128])[C@@H:73]([N:114]=[C:72]([CH2:53][OH:123])[OH:131])[C@H:96]([C@@H:77]([C@@H:62]([CH2:45][OH:115])[OH:129])[OH:132])[O:165]7)[C@@H:80]([OH:135])[C@@H:65]([CH2:48][OH:118])[O:153]6)[C@@H:68]([CH2:51][OH:121])[O:156]5)[C@@H:81]([OH:136])[C@@H:70]([CH2:55][O:150][C@H:100]5[C@H:74]([N:110]=[C:56]([CH3:3])[OH:124])[C@@H:82]([OH:137])[C@H:92]([O:159][C@H:104]6[C@H:87]([OH:142])[C@@H:85]([OH:140])[C@@H:78]([OH:133])[C@@H:63]([CH2:46][OH:116])[O:151]6)[C@@H:66]([CH2:49][OH:119])[O:154]5)[O:158]4)[C@@H:67]([CH2:50][OH:120])[O:155]3)[C@@H:79]([OH:134])[C@@H:64]([CH2:47][OH:117])[O:152]2)[C@@H:69]([CH2:52][OH:122])[O:157]1)[C@@H:60](/[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:130] |
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