| Properties | Image |
|---|
| MNX_ID | MNXM28665 |
 |
| reference | lipidmapsM:LMSP0601GO05 |
| formula | C109H192N6O51 |
| global charge | 0 |
| mol weight | 2402.726 |
| InChIKey | MSPUMFILRKGCHC-IWUQVFKZSA-N |
| InChI | InChI=1S/C109H192N6O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(132)115-60(61(129)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-149-104-88(143)87(142)93(69(51-122)156-104)160-106-90(145)98(164-105-89(144)97(82(137)67(49-120)154-105)163-103-77(114-59(7)128)95(81(136)66(48-119)153-103)162-102-75(112-57(5)126)85(140)80(135)65(47-118)152-102)83(138)71(158-106)54-150-100-76(113-58(6)127)86(141)92(68(50-121)155-100)159-107-91(146)99(94(70(52-123)157-107)161-101-74(111-56(4)125)84(139)79(134)64(46-117)151-101)166-109(108(147)148)44-62(130)73(110-55(3)124)96(165-109)78(133)63(131)45-116/h40,42,60-71,73-107,116-123,129-131,133-146H,8-39,41,43-54H2,1-7H3,(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,132)(H,147,148)/b42-40+/t60-,61+,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,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-,99+,100+,101-,102+,103-,104+,105+,106-,107-,109-/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[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]4O)[C@H](O)[C@H]3NC(C)=O)[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@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]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C109H192N6O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(132)115-60(61(129)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-149-104-88(143)87(142)93(69(51-122)156-104)160-106-90(145)98(164-105-89(144)97(82(137)67(49-120)154-105)163-103-77(114-59(7)128)95(81(136)66(48-119)153-103)162-102-75(112-57(5)126)85(140)80(135)65(47-118)152-102)83(138)71(158-106)54-150-100-76(113-58(6)127)86(141)92(68(50-121)155-100)159-107-91(146)99(94(70(52-123)157-107)161-101-74(111-56(4)125)84(139)79(134)64(46-117)151-101)166-109(108(147)148)44-62(130)73(110-55(3)124)96(165-109)78(133)63(131)45-116/h40,42,60-71,73-107,116-123,129-131,133-146H,8-39,41,43-54H2,1-7H3,(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,132)(H,147,148)/b42-40+/t60-,61+,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,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-,99+,100+,101-,102+,103-,104+,105+,106-,107-,109-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:72](=[N:115][C@@H:60]([CH2:53][O:149][C@H:104]1[C@H:88]([OH:143])[C@@H:87]([OH:142])[C@H:93]([O:160][C@H:106]2[C@H:90]([OH:145])[C@@H:98]([O:164][C@@H:105]3[C@H:89]([OH:144])[C@@H:97]([O:163][C@H:103]4[C@H:77]([N:114]=[C:59]([CH3:7])[OH:128])[C@@H:95]([O:162][C@@H:102]5[C@H:75]([N:112]=[C:57]([CH3:5])[OH:126])[C@@H:85]([OH:140])[C@@H:80]([OH:135])[C@@H:65]([CH2:47][OH:118])[O:152]5)[C@@H:81]([OH:136])[C@@H:66]([CH2:48][OH:119])[O:153]4)[C@@H:82]([OH:137])[C@@H:67]([CH2:49][OH:120])[O:154]3)[C@@H:83]([OH:138])[C@@H:71]([CH2:54][O:150][C@H:100]3[C@H:76]([N:113]=[C:58]([CH3:6])[OH:127])[C@@H:86]([OH:141])[C@H:92]([O:159][C@H:107]4[C@H:91]([OH:146])[C@@H:99]([O:166][C@:109]5([C:108](=[O:147])[OH:148])[CH2:44][C@H:62]([OH:130])[C@@H:73]([N:110]=[C:55]([CH3:3])[OH:124])[C@H:96]([C@@H:78]([C@@H:63]([CH2:45][OH:116])[OH:131])[OH:133])[O:165]5)[C@@H:94]([O:161][C@H:101]5[C@H:74]([N:111]=[C:56]([CH3:4])[OH:125])[C@@H:84]([OH:139])[C@@H:79]([OH:134])[C@@H:64]([CH2:46][OH:117])[O:151]5)[C@@H:70]([CH2:52][OH:123])[O:157]4)[C@@H:68]([CH2:50][OH:121])[O:155]3)[O:158]2)[C@@H:69]([CH2:51][OH:122])[O:156]1)[C@@H:61](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:129])[OH:132] |
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