| Properties | Image |
|---|
| MNX_ID | MNXM28767 |
 |
| reference | lipidmapsM:LMSP0505AG01 |
| formula | C72H130N2O31 |
| global charge | 0 |
| mol weight | 1519.815 |
| InChIKey | OVQRCHLUQHSQNW-QOSWDLIXSA-N |
| InChI | InChI=1S/C72H130N2O31/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-43(80)42(74-48(81)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)38-94-68-60(92)57(89)62(46(36-77)100-68)101-71-61(93)65(53(85)45(35-76)97-71)104-67-49(73-41(5)79)64(103-69-58(90)54(86)50(82)39(3)95-69)63(47(37-78)99-67)102-72-66(56(88)52(84)44(34-75)98-72)105-70-59(91)55(87)51(83)40(4)96-70/h30,32,39-40,42-47,49-72,75-78,80,82-93H,6-29,31,33-38H2,1-5H3,(H,73,79)(H,74,81)/b32-30+/t39-,40-,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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@H]4O[C@H](C)[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/C72H130N2O31/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-43(80)42(74-48(81)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)38-94-68-60(92)57(89)62(46(36-77)100-68)101-71-61(93)65(53(85)45(35-76)97-71)104-67-49(73-41(5)79)64(103-69-58(90)54(86)50(82)39(3)95-69)63(47(37-78)99-67)102-72-66(56(88)52(84)44(34-75)98-72)105-70-59(91)55(87)51(83)40(4)96-70/h30,32,39-40,42-47,49-72,75-78,80,82-93H,6-29,31,33-38H2,1-5H3,(H,73,79)(H,74,81)/b32-30+/t39-,40-,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][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28]/[CH:30]=[CH:32]/[C@H:43]([C@H:42]([CH2:38][O:94][C@H:68]1[C@H:60]([OH:92])[C@@H:57]([OH:89])[C@H:62]([O:101][C@H:71]2[C@H:61]([OH:93])[C@@H:65]([O:104][C@H:67]3[C@H:49]([N:73]=[C:41]([CH3:5])[OH:79])[C@@H:64]([O:103][C@@H:69]4[C@@H:58]([OH:90])[C@H:54]([OH:86])[C@H:50]([OH:82])[C@@H:39]([CH3:3])[O:95]4)[C@H:63]([O:102][C@H:72]4[C@H:66]([O:105][C@@H:70]5[C@@H:59]([OH:91])[C@H:55]([OH:87])[C@H:51]([OH:83])[C@@H:40]([CH3:4])[O:96]5)[C@@H:56]([OH:88])[C@@H:52]([OH:84])[C@@H:44]([CH2:34][OH:75])[O:98]4)[C@@H:47]([CH2:37][OH:78])[O:99]3)[C@@H:53]([OH:85])[C@@H:45]([CH2:35][OH:76])[O:97]2)[C@@H:46]([CH2:36][OH:77])[O:100]1)[N:74]=[C:48]([CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:81])[OH:80] |
|