| Properties | Image |
|---|
| MNX_ID | MNXM1103118 |
 |
| reference | glycosphingo:AJHRWHNTLGRRLV_LWNWUZAOSA_M |
| formula | C79H142N3O31 |
| global charge | -1 |
| mol weight | 1629.995 |
| InChIKey | AJHRWHNTLGRRLV-LWNWUZAOSA-M |
| InChI | InChI=1S/C79H143N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(93)82-50(51(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-104-75-66(99)64(97)70(56(45-86)107-75)110-76-67(100)65(98)69(57(46-87)108-76)109-74-60(81-49(4)89)71(62(95)54(43-84)105-74)111-77-68(101)73(63(96)55(44-85)106-77)113-79(78(102)103)41-52(91)59(80-48(3)88)72(112-79)61(94)53(92)42-83/h37,39,50-57,59-77,83-87,90-92,94-101H,5-36,38,40-47H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,102,103)/p-1/b39-37+/t50-,51+,52-,53+,54+,55+,56+,57+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68+,69-,70+,71+,72+,73-,74-,75+,76-,77-,79-/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C79H143N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(93)82-50(51(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-104-75-66(99)64(97)70(56(45-86)107-75)110-76-67(100)65(98)69(57(46-87)108-76)109-74-60(81-49(4)89)71(62(95)54(43-84)105-74)111-77-68(101)73(63(96)55(44-85)106-77)113-79(78(102)103)41-52(91)59(80-48(3)88)72(112-79)61(94)53(92)42-83/h37,39,50-57,59-77,83-87,90-92,94-101H,5-36,38,40-47H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,102,103)/b39-37+/t50-,51+,52-,53+,54+,55+,56+,57+,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][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][C:58](=[N:82][C@@H:50]([CH2:47][O:104][C@H:75]1[C@H:66]([OH:99])[C@@H:64]([OH:97])[C@H:70]([O:110][C@H:76]2[C@H:67]([OH:100])[C@@H:65]([OH:98])[C@@H:69]([O:109][C@H:74]3[C@H:60]([N:81]=[C:49]([CH3:4])[OH:89])[C@@H:71]([O:111][C@H:77]4[C@H:68]([OH:101])[C@@H:73]([O:113][C@:79]5([C:78](=[O:102])[OH:103])[CH2:41][C@H:52]([OH:91])[C@@H:59]([N:80]=[C:48]([CH3:3])[OH:88])[C@H:72]([C@@H:61]([C@@H:53]([CH2:42][OH:83])[OH:92])[OH:94])[O:112]5)[C@@H:63]([OH:96])[C@@H:55]([CH2:44][OH:85])[O:106]4)[C@@H:62]([OH:95])[C@@H:54]([CH2:43][OH:84])[O:105]3)[C@@H:57]([CH2:46][OH:87])[O:108]2)[C@@H:56]([CH2:45][OH:86])[O:107]1)[C@@H:51](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:90])[OH:93] |
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