| Properties | Image |
|---|
| MNX_ID | MNXM1064859 |
 |
| reference | glycosphingo:OHPXVAITTKXMMP_GMSFUQSMSA_M |
| formula | C64H107N2O26S |
| global charge | -1 |
| mol weight | 1352.615 |
| InChIKey | OHPXVAITTKXMMP-GMSFUQSMSA-M |
| InChI | InChI=1S/C64H108N2O26S/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(73)66-42(43(72)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-84-62-54(78)53(77)57(47(39-70)88-62)89-63-56(80)60(52(76)46(38-69)86-63)91-64-55(79)59(51(75)45(37-68)87-64)90-61-49(65-41(3)71)58(92-93(81,82)83)50(74)44(36-67)85-61/h6,8,12,14,18-19,21,23,27,29,32,34,42-47,49-64,67-70,72,74-80H,4-5,7,9-11,13,15-17,20,22,24-26,28,30-31,33,35-40H2,1-3H3,(H,65,71)(H,66,73)(H,81,82,83)/p-1/b8-6-,14-12-,19-18-,23-21-,29-27-,34-32+/t42-,43+,44+,45+,46+,47+,49+,50-,51-,52-,53+,54+,55+,56+,57+,58+,59-,60-,61-,62+,63-,64+/m0/s1 |
| SMILES | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C64H108N2O26S/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(73)66-42(43(72)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-84-62-54(78)53(77)57(47(39-70)88-62)89-63-56(80)60(52(76)46(38-69)86-63)91-64-55(79)59(51(75)45(37-68)87-64)90-61-49(65-41(3)71)58(92-93(81,82)83)50(74)44(36-67)85-61/h6,8,12,14,18-19,21,23,27,29,32,34,42-47,49-64,67-70,72,74-80H,4-5,7,9-11,13,15-17,20,22,24-26,28,30-31,33,35-40H2,1-3H3,(H,65,71)(H,66,73)(H,81,82,83)/b8-6-,14-12-,19-18-,23-21-,29-27-,34-32+/t42-,43+,44+,45+,46+,47+,49+,50-,51-,52-,53+,54+,55+,56+,57+,58+,59-,60-,61-,62+,63-,64+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4]/[CH:6]=[CH:8]\[CH2:10]/[CH:12]=[CH:14]\[CH2:16]/[CH:18]=[CH:19]\[CH2:20]/[CH:21]=[CH:23]\[CH2:25]/[CH:27]=[CH:29]\[CH2:31][CH2:33][CH2:35][C:48](=[N:66][C@@H:42]([CH2:40][O:84][C@H:62]1[C@H:54]([OH:78])[C@@H:53]([OH:77])[C@H:57]([O:89][C@H:63]2[C@H:56]([OH:80])[C@@H:60]([O:91][C@@H:64]3[C@H:55]([OH:79])[C@@H:59]([O:90][C@H:61]4[C@H:49]([N:65]=[C:41]([CH3:3])[OH:71])[C@@H:58]([O:92][S:93]([OH:81])(=[O:82])=[O:83])[C@@H:50]([OH:74])[C@@H:44]([CH2:36][OH:67])[O:85]4)[C@@H:51]([OH:75])[C@@H:45]([CH2:37][OH:68])[O:87]3)[C@@H:52]([OH:76])[C@@H:46]([CH2:38][OH:69])[O:86]2)[C@@H:47]([CH2:39][OH:70])[O:88]1)[C@@H:43](/[CH:34]=[CH:32]/[CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:72])[OH:73] |
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