| Properties | Image |
|---|
| MNX_ID | MNXM24327 |
 |
| reference | glycosphingo:MWDQSXNMJPDHSN_ZZVLTUKISA_N |
| formula | C100H177N5O48 |
| global charge | 0 |
| mol weight | 2217.503 |
| InChIKey | MWDQSXNMJPDHSN-ZZVLTUKISA-N |
| InChI | InChI=1S/C100H177N5O48/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-64(119)105-53(54(118)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-136-96-81(132)79(130)85(62(46-113)145-96)147-98-82(133)90(75(126)60(44-111)143-98)152-94-68(104-52(6)117)88(73(124)59(43-110)140-94)150-100-84(135)91(76(127)63(146-100)48-137-92-66(102-50(4)115)86(71(122)57(41-108)138-92)148-97-80(131)78(129)70(121)56(40-107)142-97)153-95-67(103-51(5)116)87(72(123)58(42-109)141-95)149-99-83(134)89(74(125)61(45-112)144-99)151-93-65(101-49(3)114)77(128)69(120)55(39-106)139-93/h35,37,53-63,65-100,106-113,118,120-135H,7-34,36,38-48H2,1-6H3,(H,101,114)(H,102,115)(H,103,116)(H,104,117)(H,105,119)/b37-35+/t53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70-,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-/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](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]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)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C100H177N5O48/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-64(119)105-53(54(118)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-136-96-81(132)79(130)85(62(46-113)145-96)147-98-82(133)90(75(126)60(44-111)143-98)152-94-68(104-52(6)117)88(73(124)59(43-110)140-94)150-100-84(135)91(76(127)63(146-100)48-137-92-66(102-50(4)115)86(71(122)57(41-108)138-92)148-97-80(131)78(129)70(121)56(40-107)142-97)153-95-67(103-51(5)116)87(72(123)58(42-109)141-95)149-99-83(134)89(74(125)61(45-112)144-99)151-93-65(101-49(3)114)77(128)69(120)55(39-106)139-93/h35,37,53-63,65-100,106-113,118,120-135H,7-34,36,38-48H2,1-6H3,(H,101,114)(H,102,115)(H,103,116)(H,104,117)(H,105,119)/b37-35+/t53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70-,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-/m0/s1 |
 |
| 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][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:64](=[N:105][C@@H:53]([CH2:47][O:136][C@H:96]1[C@H:81]([OH:132])[C@@H:79]([OH:130])[C@H:85]([O:147][C@H:98]2[C@H:82]([OH:133])[C@@H:90]([O:152][C@H:94]3[C@H:68]([N:104]=[C:52]([CH3:6])[OH:117])[C@@H:88]([O:150][C@H:100]4[C@H:84]([OH:135])[C@@H:91]([O:153][C@H:95]5[C@H:67]([N:103]=[C:51]([CH3:5])[OH:116])[C@@H:87]([O:149][C@H:99]6[C@H:83]([OH:134])[C@@H:89]([O:151][C@@H:93]7[C@H:65]([N:101]=[C:49]([CH3:3])[OH:114])[C@@H:77]([OH:128])[C@@H:69]([OH:120])[C@@H:55]([CH2:39][OH:106])[O:139]7)[C@@H:74]([OH:125])[C@@H:61]([CH2:45][OH:112])[O:144]6)[C@H:72]([OH:123])[C@@H:58]([CH2:42][OH:109])[O:141]5)[C@@H:76]([OH:127])[C@@H:63]([CH2:48][O:137][C@H:92]5[C@H:66]([N:102]=[C:50]([CH3:4])[OH:115])[C@@H:86]([O:148][C@H:97]6[C@H:80]([OH:131])[C@@H:78]([OH:129])[C@@H:70]([OH:121])[C@@H:56]([CH2:40][OH:107])[O:142]6)[C@H:71]([OH:122])[C@@H:57]([CH2:41][OH:108])[O:138]5)[O:146]4)[C@H:73]([OH:124])[C@@H:59]([CH2:43][OH:110])[O:140]3)[C@@H:75]([OH:126])[C@@H:60]([CH2:44][OH:111])[O:143]2)[C@@H:62]([CH2:46][OH:113])[O:145]1)[C@@H:54](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:118])[OH:119] |
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