| Properties | Image |
|---|
| MNX_ID | MNXM22913 |
 |
| reference | lipidmapsM:LMSP0502AI01 |
| formula | C72H130N2O32 |
| global charge | 0 |
| mol weight | 1535.814 |
| InChIKey | NQUSQNBGWFMOFP-XBBBMMBGSA-N |
| InChI | InChI=1S/C72H130N2O32/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(81)41(74-48(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-95-68-59(92)56(89)62(46(36-78)100-68)102-70-60(93)57(90)63(47(37-79)101-70)103-71-61(94)65(53(86)45(35-77)98-71)105-67-49(73-40(4)80)64(52(85)44(34-76)97-67)104-72-66(55(88)51(84)43(33-75)99-72)106-69-58(91)54(87)50(83)39(3)96-69/h29,31,39,41-47,49-72,75-79,81,83-94H,5-28,30,32-38H2,1-4H3,(H,73,80)(H,74,82)/b31-29+/t39-,41+,42-,43-,44-,45-,46-,47-,49-,50-,51+,52+,53+,54-,55+,56-,57-,58+,59-,60-,61-,62-,63+,64-,65+,66-,67+,68-,69-,70+,71-,72+/m1/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C72H130N2O32/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(81)41(74-48(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-95-68-59(92)56(89)62(46(36-78)100-68)102-70-60(93)57(90)63(47(37-79)101-70)103-71-61(94)65(53(86)45(35-77)98-71)105-67-49(73-40(4)80)64(52(85)44(34-76)97-67)104-72-66(55(88)51(84)43(33-75)99-72)106-69-58(91)54(87)50(83)39(3)96-69/h29,31,39,41-47,49-72,75-79,81,83-94H,5-28,30,32-38H2,1-4H3,(H,73,80)(H,74,82)/b31-29+/t39-,41+,42-,43-,44-,45-,46-,47-,49-,50-,51+,52+,53+,54-,55+,56-,57-,58+,59-,60-,61-,62-,63+,64-,65+,66-,67+,68-,69-,70+,71-,72+/m1/s1 |
 |
| 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:42]([C@H:41]([CH2:38][O:95][C@H:68]1[C@H:59]([OH:92])[C@@H:56]([OH:89])[C@H:62]([O:102][C@H:70]2[C@H:60]([OH:93])[C@@H:57]([OH:90])[C@@H:63]([O:103][C@@H:71]3[C@H:61]([OH:94])[C@@H:65]([O:105][C@H:67]4[C@H:49]([N:73]=[C:40]([CH3:4])[OH:80])[C@@H:64]([O:104][C@H:72]5[C@H:66]([O:106][C@@H:69]6[C@@H:58]([OH:91])[C@H:54]([OH:87])[C@H:50]([OH:83])[C@@H:39]([CH3:3])[O:96]6)[C@@H:55]([OH:88])[C@@H:51]([OH:84])[C@@H:43]([CH2:33][OH:75])[O:99]5)[C@@H:52]([OH:85])[C@@H:44]([CH2:34][OH:76])[O:97]4)[C@@H:53]([OH:86])[C@@H:45]([CH2:35][OH:77])[O:98]3)[C@@H:47]([CH2:37][OH:79])[O:101]2)[C@@H:46]([CH2:36][OH:78])[O:100]1)[N:74]=[C:48]([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:82])[OH:81] |
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