| Properties | Image |
|---|
| MNX_ID | MNXM1060082 |
 |
| reference | glycosphingo:ANDZGQRUCXYRQV_IJEGHHDQSA_N |
| formula | C72H123NO33 |
| global charge | 0 |
| mol weight | 1530.75 |
| InChIKey | ANDZGQRUCXYRQV-IJEGHHDQSA-N |
| InChI | InChI=1S/C72H123NO33/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-48(81)73-40(41(80)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)39-95-67-57(90)54(87)62(46(37-78)100-67)102-69-58(91)55(88)63(47(38-79)101-69)103-70-59(92)65(51(84)43(34-75)97-70)105-72-61(94)66(52(85)45(36-77)99-72)106-71-60(93)64(50(83)44(35-76)98-71)104-68-56(89)53(86)49(82)42(33-74)96-68/h5,7,11,13,17-18,22,24,29,31,40-47,49-72,74-80,82-94H,3-4,6,8-10,12,14-16,19-21,23,25-28,30,32-39H2,1-2H3,(H,73,81)/b7-5-,13-11-,18-17-,24-22-,31-29+/t40-,41+,42+,43+,44+,45+,46+,47+,49-,50-,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70+,71+,72+/m0/s1 |
| SMILES | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C72H123NO33/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-48(81)73-40(41(80)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)39-95-67-57(90)54(87)62(46(37-78)100-67)102-69-58(91)55(88)63(47(38-79)101-69)103-70-59(92)65(51(84)43(34-75)97-70)105-72-61(94)66(52(85)45(36-77)99-72)106-71-60(93)64(50(83)44(35-76)98-71)104-68-56(89)53(86)49(82)42(33-74)96-68/h5,7,11,13,17-18,22,24,29,31,40-47,49-72,74-80,82-94H,3-4,6,8-10,12,14-16,19-21,23,25-28,30,32-39H2,1-2H3,(H,73,81)/b7-5-,13-11-,18-17-,24-22-,31-29+/t40-,41+,42+,43+,44+,45+,46+,47+,49-,50-,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70+,71+,72+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:3]/[CH:5]=[CH:7]\[CH2:9]/[CH:11]=[CH:13]\[CH2:15]/[CH:17]=[CH:18]\[CH2:20]/[CH:22]=[CH:24]\[CH2:26][CH2:28][CH2:30][CH2:32][C:48](=[N:73][C@@H:40]([CH2:39][O:95][C@H:67]1[C@H:57]([OH:90])[C@@H:54]([OH:87])[C@H:62]([O:102][C@H:69]2[C@H:58]([OH:91])[C@@H:55]([OH:88])[C@@H:63]([O:103][C@@H:70]3[C@H:59]([OH:92])[C@@H:65]([O:105][C@@H:72]4[C@H:61]([OH:94])[C@@H:66]([O:106][C@@H:71]5[C@H:60]([OH:93])[C@@H:64]([O:104][C@@H:68]6[C@H:56]([OH:89])[C@@H:53]([OH:86])[C@@H:49]([OH:82])[C@@H:42]([CH2:33][OH:74])[O:96]6)[C@@H:50]([OH:83])[C@@H:44]([CH2:35][OH:76])[O:98]5)[C@@H:52]([OH:85])[C@@H:45]([CH2:36][OH:77])[O:99]4)[C@@H:51]([OH:84])[C@@H:43]([CH2:34][OH:75])[O:97]3)[C@@H:47]([CH2:38][OH:79])[O:101]2)[C@@H:46]([CH2:37][OH:78])[O:100]1)[C@@H:41](/[CH:31]=[CH:29]/[CH2:27][CH2:25][CH2:23][CH2:21][CH2:19][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])[OH:80])[OH:81] |
|