| Properties | Image |
|---|
| MNX_ID | MNXM1102814 |
 |
| reference | glycosphingo:CTPCDHQUBGDQLV_WFOHUXFMSA_M |
| formula | C77H136N3O36 |
| global charge | -1 |
| mol weight | 1679.92 |
| InChIKey | CTPCDHQUBGDQLV-WFOHUXFMSA-M |
| InChI | InChI=1S/C77H137N3O36/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(89)43(80-52(92)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)40-105-72-61(99)59(97)65(50(38-85)109-72)111-73-62(100)60(98)66(51(39-86)110-73)112-74-63(101)69(57(95)48(36-83)107-74)114-71-54(79-42(4)88)67(56(94)47(35-82)106-71)113-75-64(102)70(58(96)49(37-84)108-75)116-77(76(103)104)33-45(90)53(78-41(3)87)68(115-77)55(93)46(91)34-81/h29,31,43-51,53-75,81-86,89-91,93-102H,5-28,30,32-40H2,1-4H3,(H,78,87)(H,79,88)(H,80,92)(H,103,104)/p-1/b31-29+/t43-,44+,45-,46+,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66-,67+,68+,69-,70-,71-,72+,73-,74+,75-,77-/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@]6(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C77H137N3O36/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(89)43(80-52(92)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)40-105-72-61(99)59(97)65(50(38-85)109-72)111-73-62(100)60(98)66(51(39-86)110-73)112-74-63(101)69(57(95)48(36-83)107-74)114-71-54(79-42(4)88)67(56(94)47(35-82)106-71)113-75-64(102)70(58(96)49(37-84)108-75)116-77(76(103)104)33-45(90)53(78-41(3)87)68(115-77)55(93)46(91)34-81/h29,31,43-51,53-75,81-86,89-91,93-102H,5-28,30,32-40H2,1-4H3,(H,78,87)(H,79,88)(H,80,92)(H,103,104)/b31-29+/t43-,44+,45-,46+,47+,48+,49+,50+,51+,53+,54+,55+,56-,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][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:27]/[CH:29]=[CH:31]/[C@H:44]([C@H:43]([CH2:40][O:105][C@H:72]1[C@H:61]([OH:99])[C@@H:59]([OH:97])[C@H:65]([O:111][C@H:73]2[C@H:62]([OH:100])[C@@H:60]([OH:98])[C@@H:66]([O:112][C@@H:74]3[C@H:63]([OH:101])[C@@H:69]([O:114][C@H:71]4[C@H:54]([N:79]=[C:42]([CH3:4])[OH:88])[C@@H:67]([O:113][C@H:75]5[C@H:64]([OH:102])[C@@H:70]([O:116][C@:77]6([C:76](=[O:103])[OH:104])[CH2:33][C@H:45]([OH:90])[C@@H:53]([N:78]=[C:41]([CH3:3])[OH:87])[C@H:68]([C@@H:55]([C@@H:46]([CH2:34][OH:81])[OH:91])[OH:93])[O:115]6)[C@@H:58]([OH:96])[C@@H:49]([CH2:37][OH:84])[O:108]5)[C@@H:56]([OH:94])[C@@H:47]([CH2:35][OH:82])[O:106]4)[C@@H:57]([OH:95])[C@@H:48]([CH2:36][OH:83])[O:107]3)[C@@H:51]([CH2:39][OH:86])[O:110]2)[C@@H:50]([CH2:38][OH:85])[O:109]1)[N:80]=[C:52]([CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:92])[OH:89] |
|