| Properties | Image |
|---|
| MNX_ID | MNXM523851 |
 |
| reference | glycosphingo:OVBDCILDLPFPHC_LGBGWVQFSA_M |
| formula | C61H101N2O21 |
| global charge | -1 |
| mol weight | 1198.472 |
| InChIKey | OVBDCILDLPFPHC-LGBGWVQFSA-M |
| InChI | InChI=1S/C61H102N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(71)63-42(43(68)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-79-58-53(75)52(74)55(47(39-66)81-58)82-59-54(76)57(51(73)46(38-65)80-59)84-61(60(77)78)36-44(69)49(62-41(3)67)56(83-61)50(72)45(70)37-64/h6,8,12,14,18-19,21,23,27,29,32,34,42-47,49-59,64-66,68-70,72-76H,4-5,7,9-11,13,15-17,20,22,24-26,28,30-31,33,35-40H2,1-3H3,(H,62,67)(H,63,71)(H,77,78)/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-,61-/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@]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/C61H102N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(71)63-42(43(68)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-79-58-53(75)52(74)55(47(39-66)81-58)82-59-54(76)57(51(73)46(38-65)80-59)84-61(60(77)78)36-44(69)49(62-41(3)67)56(83-61)50(72)45(70)37-64/h6,8,12,14,18-19,21,23,27,29,32,34,42-47,49-59,64-66,68-70,72-76H,4-5,7,9-11,13,15-17,20,22,24-26,28,30-31,33,35-40H2,1-3H3,(H,62,67)(H,63,71)(H,77,78)/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-,61-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4]/[CH:6]=[CH:8]\[CH2:10]/[CH:12]=[CH:14]\[CH2:16]/[CH:18]=[CH:19]\[CH2:20]/[CH:21]=[CH:23]\[CH2:25]/[CH:27]=[CH:29]\[CH2:31][CH2:33][CH2:35][C:48](=[N:63][C@@H:42]([CH2:40][O:79][C@H:58]1[C@H:53]([OH:75])[C@@H:52]([OH:74])[C@H:55]([O:82][C@H:59]2[C@H:54]([OH:76])[C@@H:57]([O:84][C@:61]3([C:60](=[O:77])[OH:78])[CH2:36][C@H:44]([OH:69])[C@@H:49]([N:62]=[C:41]([CH3:3])[OH:67])[C@H:56]([C@@H:50]([C@@H:45]([CH2:37][OH:64])[OH:70])[OH:72])[O:83]3)[C@@H:51]([OH:73])[C@@H:46]([CH2:38][OH:65])[O:80]2)[C@@H:47]([CH2:39][OH:66])[O:81]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:68])[OH:71] |
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