| Properties | Image |
|---|
| MNX_ID | MNXM523360 |
 |
| reference | glycosphingo:ZUHBNQMOGISACJ_DKWLOZGKSA_M |
| formula | C77H126N3O31 |
| global charge | -1 |
| mol weight | 1589.845 |
| InChIKey | ZUHBNQMOGISACJ-DKWLOZGKSA-M |
| InChI | InChI=1S/C77H127N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(91)80-48(49(88)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-102-73-65(98)63(96)67(54(43-84)105-73)107-75-66(99)71(111-77(76(100)101)39-50(89)57(78-46(3)86)70(110-77)59(92)51(90)40-81)68(55(44-85)106-75)108-72-58(79-47(4)87)69(61(94)53(42-83)103-72)109-74-64(97)62(95)60(93)52(41-82)104-74/h7,9,13,15,19-20,22-23,26,28,32,34-35,37,48-55,57-75,81-85,88-90,92-99H,5-6,8,10-12,14,16-18,21,24-25,27,29-31,33,36,38-45H2,1-4H3,(H,78,86)(H,79,87)(H,80,91)(H,100,101)/p-1/b9-7-,15-13-,20-19-,23-22-,28-26-,34-32-,37-35+/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 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C77H127N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(91)80-48(49(88)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-102-73-65(98)63(96)67(54(43-84)105-73)107-75-66(99)71(111-77(76(100)101)39-50(89)57(78-46(3)86)70(110-77)59(92)51(90)40-81)68(55(44-85)106-75)108-72-58(79-47(4)87)69(61(94)53(42-83)103-72)109-74-64(97)62(95)60(93)52(41-82)104-74/h7,9,13,15,19-20,22-23,26,28,32,34-35,37,48-55,57-75,81-85,88-90,92-99H,5-6,8,10-12,14,16-18,21,24-25,27,29-31,33,36,38-45H2,1-4H3,(H,78,86)(H,79,87)(H,80,91)(H,100,101)/b9-7-,15-13-,20-19-,23-22-,28-26-,34-32-,37-35+/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 (mnx) | [CH3:1][CH2:5]/[CH:7]=[CH:9]\[CH2:11]/[CH:13]=[CH:15]\[CH2:17]/[CH:19]=[CH:20]\[CH2:21]/[CH:22]=[CH:23]\[CH2:24]/[CH:26]=[CH:28]\[CH2:30]/[CH:32]=[CH:34]\[CH2:36][CH2:38][C:56](=[N:80][C@@H:48]([CH2:45][O:102][C@H:73]1[C@H:65]([OH:98])[C@@H:63]([OH:96])[C@H:67]([O:107][C@H:75]2[C@H:66]([OH:99])[C@@H:71]([O:111][C@:77]3([C:76](=[O:100])[OH:101])[CH2:39][C@H:50]([OH:89])[C@@H:57]([N:78]=[C:46]([CH3:3])[OH:86])[C@H:70]([C@@H:59]([C@@H:51]([CH2:40][OH:81])[OH:90])[OH:92])[O:110]3)[C@@H:68]([O:108][C@H:72]3[C@H:58]([N:79]=[C:47]([CH3:4])[OH:87])[C@@H:69]([O:109][C@H:74]4[C@H:64]([OH:97])[C@@H:62]([OH:95])[C@@H:60]([OH:93])[C@@H:52]([CH2:41][OH:82])[O:104]4)[C@@H:61]([OH:94])[C@@H:53]([CH2:42][OH:83])[O:103]3)[C@@H:55]([CH2:44][OH:85])[O:106]2)[C@@H:54]([CH2:43][OH:84])[O:105]1)[C@@H:49](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:88])[OH:91] |
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