| Properties | Image |
|---|
| MNX_ID | MNXM27591 |
 |
| reference | lipidmapsM:LMSP0502AV08 |
| formula | C98H174N4O42 |
| global charge | 0 |
| mol weight | 2080.456 |
| InChIKey | FBHZENQZMFSPTO-DQEFTLLYSA-N |
| InChI | InChI=1S/C98H174N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(114)102-57(58(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-129-94-81(126)78(123)84(63(49-107)135-94)138-96-82(127)79(124)85(64(50-108)136-96)139-97-83(128)89(143-93-68(100-55(5)111)87(73(118)61(47-105)133-93)141-91-67(99-54(4)110)75(120)71(116)59(45-103)131-91)86(65(51-109)137-97)140-92-69(101-56(6)112)88(74(119)62(48-106)132-92)142-98-90(77(122)72(117)60(46-104)134-98)144-95-80(125)76(121)70(115)53(3)130-95/h21-22,41,43,53,57-65,67-98,103-109,113,115-128H,7-20,23-40,42,44-52H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b22-21-,43-41+/t53-,57+,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76-,77+,78-,79-,80+,81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92+,93+,94-,95-,96+,97-,98+/m1/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=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]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](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]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C98H174N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(114)102-57(58(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-129-94-81(126)78(123)84(63(49-107)135-94)138-96-82(127)79(124)85(64(50-108)136-96)139-97-83(128)89(143-93-68(100-55(5)111)87(73(118)61(47-105)133-93)141-91-67(99-54(4)110)75(120)71(116)59(45-103)131-91)86(65(51-109)137-97)140-92-69(101-56(6)112)88(74(119)62(48-106)132-92)142-98-90(77(122)72(117)60(46-104)134-98)144-95-80(125)76(121)70(115)53(3)130-95/h21-22,41,43,53,57-65,67-98,103-109,113,115-128H,7-20,23-40,42,44-52H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b22-21-,43-41+/t53-,57+,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76-,77+,78-,79-,80+,81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92+,93+,94-,95-,96+,97-,98+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19]/[CH:21]=[CH:22]\[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][CH2:44][C:66](=[N:102][C@@H:57]([CH2:52][O:129][C@H:94]1[C@H:81]([OH:126])[C@@H:78]([OH:123])[C@H:84]([O:138][C@H:96]2[C@H:82]([OH:127])[C@@H:79]([OH:124])[C@@H:85]([O:139][C@@H:97]3[C@H:83]([OH:128])[C@@H:89]([O:143][C@H:93]4[C@H:68]([N:100]=[C:55]([CH3:5])[OH:111])[C@@H:87]([O:141][C@@H:91]5[C@H:67]([N:99]=[C:54]([CH3:4])[OH:110])[C@@H:75]([OH:120])[C@@H:71]([OH:116])[C@@H:59]([CH2:45][OH:103])[O:131]5)[C@@H:73]([OH:118])[C@@H:61]([CH2:47][OH:105])[O:133]4)[C@@H:86]([O:140][C@H:92]4[C@H:69]([N:101]=[C:56]([CH3:6])[OH:112])[C@@H:88]([O:142][C@H:98]5[C@H:90]([O:144][C@@H:95]6[C@@H:80]([OH:125])[C@H:76]([OH:121])[C@H:70]([OH:115])[C@@H:53]([CH3:3])[O:130]6)[C@@H:77]([OH:122])[C@@H:72]([OH:117])[C@@H:60]([CH2:46][OH:104])[O:134]5)[C@@H:74]([OH:119])[C@@H:62]([CH2:48][OH:106])[O:132]4)[C@@H:65]([CH2:51][OH:109])[O:137]3)[C@@H:64]([CH2:50][OH:108])[O:136]2)[C@@H:63]([CH2:49][OH:107])[O:135]1)[C@@H:58](/[CH:43]=[CH:41]/[CH2:39][CH2:37][CH2:35][CH2:33][CH2:31][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:113])[OH:114] |
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