| Properties | Image |
|---|
| MNX_ID | MNXM29573 |
 |
| reference | glycosphingo:PTLBPFYZDKQWKO_ZANDDMJFSA_M |
| formula | C75H134N3O26 |
| global charge | -1 |
| mol weight | 1493.892 |
| InChIKey | PTLBPFYZDKQWKO-ZANDDMJFSA-M |
| InChI | InChI=1S/C75H135N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(87)78-51(52(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-97-72-66(93)64(91)69(55(45-80)99-72)103-73-67(94)65(92)68(56(46-81)100-73)102-71-60(77-50(4)83)63(90)62(89)57(101-71)48-98-75(74(95)96)43-53(85)59(76-49(3)82)70(104-75)61(88)54(86)44-79/h19-20,39,41,51-57,59-73,79-81,84-86,88-94H,5-18,21-38,40,42-48H2,1-4H3,(H,76,82)(H,77,83)(H,78,87)(H,95,96)/p-1/b20-19-,41-39+/t51-,52+,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68-,69+,70+,71-,72+,73-,75+/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]3O[C@H](CO[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C75H135N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(87)78-51(52(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-97-72-66(93)64(91)69(55(45-80)99-72)103-73-67(94)65(92)68(56(46-81)100-73)102-71-60(77-50(4)83)63(90)62(89)57(101-71)48-98-75(74(95)96)43-53(85)59(76-49(3)82)70(104-75)61(88)54(86)44-79/h19-20,39,41,51-57,59-73,79-81,84-86,88-94H,5-18,21-38,40,42-48H2,1-4H3,(H,76,82)(H,77,83)(H,78,87)(H,95,96)/b20-19-,41-39+/t51-,52+,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68-,69+,70+,71-,72+,73-,75+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17]/[CH:19]=[CH:20]\[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:58](=[N:78][C@@H:51]([CH2:47][O:97][C@H:72]1[C@H:66]([OH:93])[C@@H:64]([OH:91])[C@H:69]([O:103][C@H:73]2[C@H:67]([OH:94])[C@@H:65]([OH:92])[C@@H:68]([O:102][C@H:71]3[C@H:60]([N:77]=[C:50]([CH3:4])[OH:83])[C@@H:63]([OH:90])[C@@H:62]([OH:89])[C@@H:57]([CH2:48][O:98][C@:75]4([C:74](=[O:95])[OH:96])[CH2:43][C@H:53]([OH:85])[C@@H:59]([N:76]=[C:49]([CH3:3])[OH:82])[C@H:70]([C@@H:61]([C@@H:54]([CH2:44][OH:79])[OH:86])[OH:88])[O:104]4)[O:101]3)[C@@H:56]([CH2:46][OH:81])[O:100]2)[C@@H:55]([CH2:45][OH:80])[O:99]1)[C@@H:52](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:84])[OH:87] |
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