| Properties | Image |
|---|
| MNX_ID | MNXM523842 |
 |
| reference | glycosphingo:PCTUIRUDCKAHKL_VMUAHKSBSA_M |
| formula | C59H99N2O21 |
| global charge | -1 |
| mol weight | 1172.434 |
| InChIKey | PCTUIRUDCKAHKL-VMUAHKSBSA-M |
| InChI | InChI=1S/C59H100N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h6,8,12,14,18-19,23,25,30,32,40-45,47-57,62-64,66-68,70-74H,4-5,7,9-11,13,15-17,20-22,24,26-29,31,33-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/p-1/b8-6-,14-12-,19-18-,25-23-,32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54+,55-,56+,57-,59-/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](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/C59H100N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h6,8,12,14,18-19,23,25,30,32,40-45,47-57,62-64,66-68,70-74H,4-5,7,9-11,13,15-17,20-22,24,26-29,31,33-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/b8-6-,14-12-,19-18-,25-23-,32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54+,55-,56+,57-,59-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4]/[CH:6]=[CH:8]\[CH2:10]/[CH:12]=[CH:14]\[CH2:16]/[CH:18]=[CH:19]\[CH2:21]/[CH:23]=[CH:25]\[CH2:27][CH2:29][CH2:31][CH2:33][C:46](=[N:61][C@@H:40]([CH2:38][O:77][C@H:56]1[C@H:51]([OH:73])[C@@H:50]([OH:72])[C@H:53]([O:80][C@H:57]2[C@H:52]([OH:74])[C@@H:55]([O:82][C@:59]3([C:58](=[O:75])[OH:76])[CH2:34][C@H:42]([OH:67])[C@@H:47]([N:60]=[C:39]([CH3:3])[OH:65])[C@H:54]([C@@H:48]([C@@H:43]([CH2:35][OH:62])[OH:68])[OH:70])[O:81]3)[C@@H:49]([OH:71])[C@@H:44]([CH2:36][OH:63])[O:78]2)[C@@H:45]([CH2:37][OH:64])[O:79]1)[C@@H:41](/[CH:32]=[CH:30]/[CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:66])[OH:69] |
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