| Properties | Image |
|---|
| MNX_ID | MNXM24458 |
 |
| reference | glycosphingo:JSATUTCOILCVKM_NIZGZDOJSA_N |
| formula | C79H142N2O31 |
| global charge | 0 |
| mol weight | 1615.988 |
| InChIKey | JSATUTCOILCVKM-NIZGZDOJSA-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(90)81-50(51(87)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-103-75-68(99)66(97)70(56(46-85)107-75)109-77-69(100)72(64(95)55(45-84)106-77)111-74-59(80-49(3)86)71(63(94)54(44-83)105-74)110-76-67(98)65(96)62(93)57(108-76)48-104-79(78(101)102)42-52(88)60(91)73(112-79)61(92)53(89)43-82/h18-19,38,40,50-57,59-77,82-85,87-89,91-100H,4-17,20-37,39,41-48H2,1-3H3,(H,80,86)(H,81,90)(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](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[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/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(90)81-50(51(87)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-103-75-68(99)66(97)70(56(46-85)107-75)109-77-69(100)72(64(95)55(45-84)106-77)111-74-59(80-49(3)86)71(63(94)54(44-83)105-74)110-76-67(98)65(96)62(93)57(108-76)48-104-79(78(101)102)42-52(88)60(91)73(112-79)61(92)53(89)43-82/h18-19,38,40,50-57,59-77,82-85,87-89,91-100H,4-17,20-37,39,41-48H2,1-3H3,(H,80,86)(H,81,90)(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]([CH2:47][O:103][C@H:75]1[C@H:68]([OH:99])[C@@H:66]([OH:97])[C@H:70]([O:109][C@H:77]2[C@H:69]([OH:100])[C@@H:72]([O:111][C@H:74]3[C@H:59]([N:80]=[C:49]([CH3:3])[OH:86])[C@@H:71]([O:110][C@H:76]4[C@H:67]([OH:98])[C@@H:65]([OH:96])[C@@H:62]([OH:93])[C@@H:57]([CH2:48][O:104][C@:79]5([C:78](=[O:101])[OH:102])[CH2:42][C@H:52]([OH:88])[C@@H:60]([OH:91])[C@H:73]([C@@H:61]([C@@H:53]([CH2:43][OH:82])[OH:89])[OH:92])[O:112]5)[O:108]4)[C@H:63]([OH:94])[C@@H:54]([CH2:44][OH:83])[O:105]3)[C@@H:64]([OH:95])[C@@H:55]([CH2:45][OH:84])[O:106]2)[C@@H:56]([CH2:46][OH:85])[O:107]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:87])[OH:90] |
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