| Properties | Image |
|---|
| MNX_ID | MNXM1102389 |
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| reference | glycosphingo:NEXVIWNAVRXUIH_DCGGPHQOSA_M |
| formula | C79H140N3O32 |
| global charge | -1 |
| mol weight | 1643.978 |
| InChIKey | NEXVIWNAVRXUIH-DCGGPHQOSA-M |
| InChI | InChI=1S/C79H141N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-57(93)81-49(50(90)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)47-105-75-67(101)65(99)69(55(44-86)108-75)110-77-68(102)73(114-79(78(103)104)40-51(91)59(82-58(94)46-88)72(113-79)61(95)52(92)41-83)70(56(45-87)109-77)111-74-60(80-48(3)89)71(63(97)54(43-85)106-74)112-76-66(100)64(98)62(96)53(42-84)107-76/h18-19,36,38,49-56,59-77,83-88,90-92,95-102H,4-17,20-35,37,39-47H2,1-3H3,(H,80,89)(H,81,93)(H,82,94)(H,103,104)/p-1/b19-18-,38-36+/t49-,50+,51-,52+,53+,54+,55+,56+,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71+,72+,73+,74-,75+,76-,77-,79-/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C79H141N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-57(93)81-49(50(90)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)47-105-75-67(101)65(99)69(55(44-86)108-75)110-77-68(102)73(114-79(78(103)104)40-51(91)59(82-58(94)46-88)72(113-79)61(95)52(92)41-83)70(56(45-87)109-77)111-74-60(80-48(3)89)71(63(97)54(43-85)106-74)112-76-66(100)64(98)62(96)53(42-84)107-76/h18-19,36,38,49-56,59-77,83-88,90-92,95-102H,4-17,20-35,37,39-47H2,1-3H3,(H,80,89)(H,81,93)(H,82,94)(H,103,104)/b19-18-,38-36+/t49-,50+,51-,52+,53+,54+,55+,56+,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71+,72+,73+,74-,75+,76-,77-,79-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16]/[CH:18]=[CH:19]\[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:57](=[N:81][C@@H:49]([CH2:47][O:105][C@H:75]1[C@H:67]([OH:101])[C@@H:65]([OH:99])[C@H:69]([O:110][C@H:77]2[C@H:68]([OH:102])[C@@H:73]([O:114][C@:79]3([C:78](=[O:103])[OH:104])[CH2:40][C@H:51]([OH:91])[C@@H:59]([N:82]=[C:58]([CH2:46][OH:88])[OH:94])[C@H:72]([C@@H:61]([C@@H:52]([CH2:41][OH:83])[OH:92])[OH:95])[O:113]3)[C@@H:70]([O:111][C@H:74]3[C@H:60]([N:80]=[C:48]([CH3:3])[OH:89])[C@@H:71]([O:112][C@H:76]4[C@H:66]([OH:100])[C@@H:64]([OH:98])[C@@H:62]([OH:96])[C@@H:53]([CH2:42][OH:84])[O:107]4)[C@@H:63]([OH:97])[C@@H:54]([CH2:43][OH:85])[O:106]3)[C@@H:56]([CH2:45][OH:87])[O:109]2)[C@@H:55]([CH2:44][OH:86])[O:108]1)[C@@H:50](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:90])[OH:93] |
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