| Properties | Image |
|---|
| MNX_ID | MNXM29096 |
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| reference | glycosphingo:JQNKIQCTUUJALN_SPLMPZJESA_M |
| formula | C71H126N3O31 |
| global charge | -1 |
| mol weight | 1517.779 |
| InChIKey | JQNKIQCTUUJALN-SPLMPZJESA-M |
| InChI | InChI=1S/C71H127N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(81)42(74-50(84)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-96-67-60(92)58(90)62(48(37-78)100-67)102-69-61(93)65(56(88)47(36-77)99-69)104-66-52(73-41(4)80)63(55(87)46(35-76)98-66)103-68-59(91)57(89)54(86)49(101-68)39-97-71(70(94)95)33-44(82)51(72-40(3)79)64(105-71)53(85)45(83)34-75/h29,31,42-49,51-69,75-78,81-83,85-93H,5-28,30,32-39H2,1-4H3,(H,72,79)(H,73,80)(H,74,84)(H,94,95)/p-1/b31-29+/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 | CCCCCCCCCCCCC/C=C/[C@@H](O)[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@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C71H127N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(81)42(74-50(84)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-96-67-60(92)58(90)62(48(37-78)100-67)102-69-61(93)65(56(88)47(36-77)99-69)104-66-52(73-41(4)80)63(55(87)46(35-76)98-66)103-68-59(91)57(89)54(86)49(101-68)39-97-71(70(94)95)33-44(82)51(72-40(3)79)64(105-71)53(85)45(83)34-75/h29,31,42-49,51-69,75-78,81-83,85-93H,5-28,30,32-39H2,1-4H3,(H,72,79)(H,73,80)(H,74,84)(H,94,95)/b31-29+/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]([CH2:38][O:96][C@H:67]1[C@H:60]([OH:92])[C@@H:58]([OH:90])[C@H:62]([O:102][C@H:69]2[C@H:61]([OH:93])[C@@H:65]([O:104][C@H:66]3[C@H:52]([N:73]=[C:41]([CH3:4])[OH:80])[C@@H:63]([O:103][C@H:68]4[C@H:59]([OH:91])[C@@H:57]([OH:89])[C@@H:54]([OH:86])[C@@H:49]([CH2:39][O:97][C@:71]5([C:70](=[O:94])[OH:95])[CH2:33][C@H:44]([OH:82])[C@@H:51]([N:72]=[C:40]([CH3:3])[OH:79])[C@H:64]([C@@H:53]([C@@H:45]([CH2:34][OH:75])[OH:83])[OH:85])[O:105]5)[O:101]4)[C@H:55]([OH:87])[C@@H:46]([CH2:35][OH:76])[O:98]3)[C@@H:56]([OH:88])[C@@H:47]([CH2:36][OH:77])[O:99]2)[C@@H:48]([CH2:37][OH:78])[O:100]1)[N:74]=[C:50]([CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:84])[OH:81] |
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