| Properties | Image |
|---|
| MNX_ID | MNXM523331 |
 |
| reference | glycosphingo:JXFNJJPMBYALDR_QVLAVXISSA_M |
| formula | C71H124N3O31 |
| global charge | -1 |
| mol weight | 1515.763 |
| InChIKey | JXFNJJPMBYALDR-QVLAVXISSA-M |
| InChI | InChI=1S/C71H125N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(82)42(74-50(85)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-96-67-59(92)57(90)61(48(37-78)99-67)101-69-60(93)65(105-71(70(94)95)33-44(83)51(72-40(3)80)64(104-71)53(86)45(84)34-75)62(49(38-79)100-69)102-66-52(73-41(4)81)63(55(88)47(36-77)97-66)103-68-58(91)56(89)54(87)46(35-76)98-68/h16,18,29,31,42-49,51-69,75-79,82-84,86-93H,5-15,17,19-28,30,32-39H2,1-4H3,(H,72,80)(H,73,81)(H,74,85)(H,94,95)/p-1/b18-16-,31-29+/t42-,43+,44-,45+,46+,47+,48+,49+,51+,52+,53+,54-,55-,56-,57+,58+,59+,60+,61+,62-,63+,64+,65+,66-,67+,68-,69-,71-/m0/s1 |
| SMILES | CCCCCC/C=C\CCCCCCCC(=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]4O)[C@H]3NC(C)=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/C71H125N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(82)42(74-50(85)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-96-67-59(92)57(90)61(48(37-78)99-67)101-69-60(93)65(105-71(70(94)95)33-44(83)51(72-40(3)80)64(104-71)53(86)45(84)34-75)62(49(38-79)100-69)102-66-52(73-41(4)81)63(55(88)47(36-77)97-66)103-68-58(91)56(89)54(87)46(35-76)98-68/h16,18,29,31,42-49,51-69,75-79,82-84,86-93H,5-15,17,19-28,30,32-39H2,1-4H3,(H,72,80)(H,73,81)(H,74,85)(H,94,95)/b18-16-,31-29+/t42-,43+,44-,45+,46+,47+,48+,49+,51+,52+,53+,54-,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][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:27]/[CH:29]=[CH:31]/[C@H:43]([C@H:42]([CH2:39][O:96][C@H:67]1[C@H:59]([OH:92])[C@@H:57]([OH:90])[C@H:61]([O:101][C@H:69]2[C@H:60]([OH:93])[C@@H:65]([O:105][C@:71]3([C:70](=[O:94])[OH:95])[CH2:33][C@H:44]([OH:83])[C@@H:51]([N:72]=[C:40]([CH3:3])[OH:80])[C@H:64]([C@@H:53]([C@@H:45]([CH2:34][OH:75])[OH:84])[OH:86])[O:104]3)[C@@H:62]([O:102][C@H:66]3[C@H:52]([N:73]=[C:41]([CH3:4])[OH:81])[C@@H:63]([O:103][C@H:68]4[C@H:58]([OH:91])[C@@H:56]([OH:89])[C@@H:54]([OH:87])[C@@H:46]([CH2:35][OH:76])[O:98]4)[C@@H:55]([OH:88])[C@@H:47]([CH2:36][OH:77])[O:97]3)[C@@H:49]([CH2:38][OH:79])[O:100]2)[C@@H:48]([CH2:37][OH:78])[O:99]1)[N:74]=[C:50]([CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20]/[CH:18]=[CH:16]\[CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:85])[OH:82] |
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