| Properties | Image |
|---|
| MNX_ID | MNXM1103255 |
 |
| reference | glycosphingo:IQZJDPIVDOXQES_JOELXCMFSA_N |
| formula | C80H147NO33 |
| global charge | 0 |
| mol weight | 1651.03 |
| InChIKey | IQZJDPIVDOXQES-JOELXCMFSA-N |
| InChI | InChI=1S/C80H147NO33/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(89)81-48(49(88)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)47-103-75-65(98)62(95)70(54(45-86)108-75)110-77-66(99)63(96)71(55(46-87)109-77)111-78-67(100)73(59(92)51(42-83)105-78)113-80-69(102)74(60(93)53(44-85)107-80)114-79-68(101)72(58(91)52(43-84)106-79)112-76-64(97)61(94)57(90)50(41-82)104-76/h37,39,48-55,57-80,82-88,90-102H,3-36,38,40-47H2,1-2H3,(H,81,89)/b39-37+/t48-,49+,50+,51+,52+,53+,54+,55+,57-,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75+,76+,77-,78+,79+,80+/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@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]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C80H147NO33/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(89)81-48(49(88)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)47-103-75-65(98)62(95)70(54(45-86)108-75)110-77-66(99)63(96)71(55(46-87)109-77)111-78-67(100)73(59(92)51(42-83)105-78)113-80-69(102)74(60(93)53(44-85)107-80)114-79-68(101)72(58(91)52(43-84)106-79)112-76-64(97)61(94)57(90)50(41-82)104-76/h37,39,48-55,57-80,82-88,90-102H,3-36,38,40-47H2,1-2H3,(H,81,89)/b39-37+/t48-,49+,50+,51+,52+,53+,54+,55+,57-,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75+,76+,77-,78+,79+,80+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:18][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:56](=[N:81][C@@H:48]([CH2:47][O:103][C@H:75]1[C@H:65]([OH:98])[C@@H:62]([OH:95])[C@H:70]([O:110][C@H:77]2[C@H:66]([OH:99])[C@@H:63]([OH:96])[C@@H:71]([O:111][C@@H:78]3[C@H:67]([OH:100])[C@@H:73]([O:113][C@@H:80]4[C@H:69]([OH:102])[C@@H:74]([O:114][C@@H:79]5[C@H:68]([OH:101])[C@@H:72]([O:112][C@@H:76]6[C@H:64]([OH:97])[C@@H:61]([OH:94])[C@@H:57]([OH:90])[C@@H:50]([CH2:41][OH:82])[O:104]6)[C@@H:58]([OH:91])[C@@H:52]([CH2:43][OH:84])[O:106]5)[C@@H:60]([OH:93])[C@@H:53]([CH2:44][OH:85])[O:107]4)[C@@H:59]([OH:92])[C@@H:51]([CH2:42][OH:83])[O:105]3)[C@@H:55]([CH2:46][OH:87])[O:109]2)[C@@H:54]([CH2:45][OH:86])[O:108]1)[C@@H:49](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])[OH:88])[OH:89] |
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