| Properties | Image |
|---|
| MNX_ID | MNXM23660 |
 |
| reference | glycosphingo:PRXXIAHSKKXMKW_BEUIZGIFSA_L |
| formula | C106H183N5O49 |
| global charge | -2 |
| mol weight | 2311.616 |
| InChIKey | PRXXIAHSKKXMKW-BEUIZGIFSA-L |
| InChI | InChI=1S/C106H185N5O49/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(128)111-60(61(124)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-145-99-85(137)84(136)91(71(54-119)151-99)154-101-87(139)95(79(131)66(49-114)147-101)156-97-75(109-58(5)122)82(134)89(69(52-117)149-97)152-100-86(138)94(78(130)65(48-113)146-100)155-98-76(110-59(6)123)83(135)90(70(53-118)150-98)153-102-88(140)96(80(132)67(50-115)148-102)160-106(104(143)144)46-63(126)74(108-57(4)121)93(159-106)81(133)68(51-116)157-105(103(141)142)45-62(125)73(107-56(3)120)92(158-105)77(129)64(127)47-112/h21-22,41,43,60-71,73-102,112-119,124-127,129-140H,7-20,23-40,42,44-55H2,1-6H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,128)(H,141,142)(H,143,144)/p-2/b22-21-,43-41+/t60-,61+,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,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-,105+,106-/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](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(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]8(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O8)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/C106H185N5O49/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(128)111-60(61(124)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-145-99-85(137)84(136)91(71(54-119)151-99)154-101-87(139)95(79(131)66(49-114)147-101)156-97-75(109-58(5)122)82(134)89(69(52-117)149-97)152-100-86(138)94(78(130)65(48-113)146-100)155-98-76(110-59(6)123)83(135)90(70(53-118)150-98)153-102-88(140)96(80(132)67(50-115)148-102)160-106(104(143)144)46-63(126)74(108-57(4)121)93(159-106)81(133)68(51-116)157-105(103(141)142)45-62(125)73(107-56(3)120)92(158-105)77(129)64(127)47-112/h21-22,41,43,60-71,73-102,112-119,124-127,129-140H,7-20,23-40,42,44-55H2,1-6H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,128)(H,141,142)(H,143,144)/b22-21-,43-41+/t60-,61+,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,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-,105+,106-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19]/[CH:21]=[CH: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:72](=[N:111][C@@H:60]([CH2:55][O:145][C@H:99]1[C@H:85]([OH:137])[C@@H:84]([OH:136])[C@H:91]([O:154][C@H:101]2[C@H:87]([OH:139])[C@@H:95]([O:156][C@H:97]3[C@H:75]([N:109]=[C:58]([CH3:5])[OH:122])[C@@H:82]([OH:134])[C@H:89]([O:152][C@H:100]4[C@H:86]([OH:138])[C@@H:94]([O:155][C@H:98]5[C@H:76]([N:110]=[C:59]([CH3:6])[OH:123])[C@@H:83]([OH:135])[C@H:90]([O:153][C@H:102]6[C@H:88]([OH:140])[C@@H:96]([O:160][C@:106]7([C:104](=[O:143])[OH:144])[CH2:46][C@H:63]([OH:126])[C@@H:74]([N:108]=[C:57]([CH3:4])[OH:121])[C@H:93]([C@@H:81]([C@@H:68]([CH2:51][OH:116])[O:157][C@:105]8([C:103](=[O:141])[OH:142])[CH2:45][C@H:62]([OH:125])[C@@H:73]([N:107]=[C:56]([CH3:3])[OH:120])[C@H:92]([C@@H:77]([C@@H:64]([CH2:47][OH:112])[OH:127])[OH:129])[O:158]8)[OH:133])[O:159]7)[C@@H:80]([OH:132])[C@@H:67]([CH2:50][OH:115])[O:148]6)[C@@H:70]([CH2:53][OH:118])[O:150]5)[C@@H:78]([OH:130])[C@@H:65]([CH2:48][OH:113])[O:146]4)[C@@H:69]([CH2:52][OH:117])[O:149]3)[C@@H:79]([OH:131])[C@@H:66]([CH2:49][OH:114])[O:147]2)[C@@H:71]([CH2:54][OH:119])[O:151]1)[C@@H:61](/[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:124])[OH:128] |
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