| Properties | Image |
|---|
| MNX_ID | MNXM27988 |
 |
| reference | glycosphingo:IVZVHJOHQWZGLV_XYMAQTFMSA_N |
| formula | C79H142N2O31 |
| global charge | 0 |
| mol weight | 1615.988 |
| InChIKey | IVZVHJOHQWZGLV-XYMAQTFMSA-N |
| InChI | InChI=1S/C79H142N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(91)81-50(51(88)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)48-103-75-66(98)64(96)70(56(46-85)106-75)109-76-67(99)65(97)69(57(47-86)107-76)108-74-59(80-49(3)87)71(62(94)54(44-83)104-74)110-77-68(100)73(63(95)55(45-84)105-77)112-79(78(101)102)42-52(89)60(92)72(111-79)61(93)53(90)43-82/h18-19,38,40,50-57,59-77,82-86,88-90,92-100H,4-17,20-37,39,41-48H2,1-3H3,(H,80,87)(H,81,91)(H,101,102)/b19-18-,40-38+/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 | 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]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](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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C79H142N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(91)81-50(51(88)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)48-103-75-66(98)64(96)70(56(46-85)106-75)109-76-67(99)65(97)69(57(47-86)107-76)108-74-59(80-49(3)87)71(62(94)54(44-83)104-74)110-77-68(100)73(63(95)55(45-84)105-77)112-79(78(101)102)42-52(89)60(92)72(111-79)61(93)53(90)43-82/h18-19,38,40,50-57,59-77,82-86,88-90,92-100H,4-17,20-37,39,41-48H2,1-3H3,(H,80,87)(H,81,91)(H,101,102)/b19-18-,40-38+/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 (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][CH2:26][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:58](=[N:81][C@@H:50]([CH2:48][O:103][C@H:75]1[C@H:66]([OH:98])[C@@H:64]([OH:96])[C@H:70]([O:109][C@H:76]2[C@H:67]([OH:99])[C@@H:65]([OH:97])[C@@H:69]([O:108][C@H:74]3[C@H:59]([N:80]=[C:49]([CH3:3])[OH:87])[C@@H:71]([O:110][C@H:77]4[C@H:68]([OH:100])[C@@H:73]([O:112][C@:79]5([C:78](=[O:101])[OH:102])[CH2:42][C@H:52]([OH:89])[C@@H:60]([OH:92])[C@H:72]([C@@H:61]([C@@H:53]([CH2:43][OH:82])[OH:90])[OH:93])[O:111]5)[C@@H:63]([OH:95])[C@@H:55]([CH2:45][OH:84])[O:105]4)[C@@H:62]([OH:94])[C@@H:54]([CH2:44][OH:83])[O:104]3)[C@@H:57]([CH2:47][OH:86])[O:107]2)[C@@H:56]([CH2:46][OH:85])[O:106]1)[C@@H:51](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:88])[OH:91] |
|