| Properties | Image |
|---|
| MNX_ID | MNXM28593 |
 |
| reference | glycosphingo:LXDFNTSMBSLYBP_ZEWHHEPPSA_M |
| formula | C71H127N2O26 |
| global charge | -1 |
| mol weight | 1424.785 |
| InChIKey | LXDFNTSMBSLYBP-ZEWHHEPPSA-M |
| InChI | InChI=1S/C71H128N2O26/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(82)73-47(48(79)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-92-67-61(88)59(86)63(52(43-76)94-67)96-69-62(89)66(64(53(44-77)95-69)97-68-60(87)58(85)57(84)51(42-75)93-68)99-71(70(90)91)40-49(80)55(72-46(3)78)65(98-71)56(83)50(81)41-74/h18-19,36,38,47-53,55-69,74-77,79-81,83-89H,4-17,20-35,37,39-45H2,1-3H3,(H,72,78)(H,73,82)(H,90,91)/p-1/b19-18-,38-36+/t47-,48+,49-,50+,51+,52+,53+,55+,56+,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69-,71-/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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[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/C71H128N2O26/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(82)73-47(48(79)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-92-67-61(88)59(86)63(52(43-76)94-67)96-69-62(89)66(64(53(44-77)95-69)97-68-60(87)58(85)57(84)51(42-75)93-68)99-71(70(90)91)40-49(80)55(72-46(3)78)65(98-71)56(83)50(81)41-74/h18-19,36,38,47-53,55-69,74-77,79-81,83-89H,4-17,20-35,37,39-45H2,1-3H3,(H,72,78)(H,73,82)(H,90,91)/b19-18-,38-36+/t47-,48+,49-,50+,51+,52+,53+,55+,56+,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69-,71-/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:54](=[N:73][C@@H:47]([CH2:45][O:92][C@H:67]1[C@H:61]([OH:88])[C@@H:59]([OH:86])[C@H:63]([O:96][C@H:69]2[C@H:62]([OH:89])[C@@H:66]([O:99][C@:71]3([C:70](=[O:90])[OH:91])[CH2:40][C@H:49]([OH:80])[C@@H:55]([N:72]=[C:46]([CH3:3])[OH:78])[C@H:65]([C@@H:56]([C@@H:50]([CH2:41][OH:74])[OH:81])[OH:83])[O:98]3)[C@@H:64]([O:97][C@H:68]3[C@H:60]([OH:87])[C@@H:58]([OH:85])[C@@H:57]([OH:84])[C@@H:51]([CH2:42][OH:75])[O:93]3)[C@@H:53]([CH2:44][OH:77])[O:95]2)[C@@H:52]([CH2:43][OH:76])[O:94]1)[C@@H:48](/[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:79])[OH:82] |
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