| Properties | Image |
|---|
| MNX_ID | MNXM23566 |
 |
| reference | glycosphingo:HFTXQDFYPZEZRD_KHRGMZMKSA_N |
| formula | C77H138N2O31 |
| global charge | 0 |
| mol weight | 1587.934 |
| InChIKey | HFTXQDFYPZEZRD-KHRGMZMKSA-N |
| InChI | InChI=1S/C77H138N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-56(88)79-48(49(85)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-101-73-66(97)64(95)68(54(44-83)105-73)107-75-67(98)70(62(93)53(43-82)104-75)109-72-57(78-47(3)84)69(61(92)52(42-81)103-72)108-74-65(96)63(94)60(91)55(106-74)46-102-77(76(99)100)40-50(86)58(89)71(110-77)59(90)51(87)41-80/h18-19,36,38,48-55,57-75,80-83,85-87,89-98H,4-17,20-35,37,39-46H2,1-3H3,(H,78,84)(H,79,88)(H,99,100)/b19-18-,38-36+/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-,77+/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](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/C77H138N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-56(88)79-48(49(85)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-101-73-66(97)64(95)68(54(44-83)105-73)107-75-67(98)70(62(93)53(43-82)104-75)109-72-57(78-47(3)84)69(61(92)52(42-81)103-72)108-74-65(96)63(94)60(91)55(106-74)46-102-77(76(99)100)40-50(86)58(89)71(110-77)59(90)51(87)41-80/h18-19,36,38,48-55,57-75,80-83,85-87,89-98H,4-17,20-35,37,39-46H2,1-3H3,(H,78,84)(H,79,88)(H,99,100)/b19-18-,38-36+/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-,77+/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:56](=[N:79][C@@H:48]([CH2:45][O:101][C@H:73]1[C@H:66]([OH:97])[C@@H:64]([OH:95])[C@H:68]([O:107][C@H:75]2[C@H:67]([OH:98])[C@@H:70]([O:109][C@H:72]3[C@H:57]([N:78]=[C:47]([CH3:3])[OH:84])[C@@H:69]([O:108][C@H:74]4[C@H:65]([OH:96])[C@@H:63]([OH:94])[C@@H:60]([OH:91])[C@@H:55]([CH2:46][O:102][C@:77]5([C:76](=[O:99])[OH:100])[CH2:40][C@H:50]([OH:86])[C@@H:58]([OH:89])[C@H:71]([C@@H:59]([C@@H:51]([CH2:41][OH:80])[OH:87])[OH:90])[O:110]5)[O:106]4)[C@H:61]([OH:92])[C@@H:52]([CH2:42][OH:81])[O:103]3)[C@@H:62]([OH:93])[C@@H:53]([CH2:43][OH:82])[O:104]2)[C@@H:54]([CH2:44][OH:83])[O:105]1)[C@@H:49](/[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:85])[OH:88] |
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