| Properties | Image |
|---|
| MNX_ID | MNXM22995 |
 |
| reference | lipidmapsM:LMSP0601GU06 |
| formula | C115H203N5O57 |
| global charge | 0 |
| mol weight | 2567.867 |
| InChIKey | YSYYKJSEGFSAAY-NVCGHSFNSA-N |
| InChI | InChI=1S/C115H203N5O57/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-73(137)119-60(61(134)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)55-158-108-91(151)89(149)99(71(53-129)167-108)172-111-92(152)101(81(141)65(47-123)162-111)173-106-77(117-58(4)132)86(146)97(69(51-127)165-106)170-112-94(154)103(84(144)72(168-112)56-159-105-76(116-57(3)131)85(145)96(68(50-126)164-105)169-110-93(153)102(82(142)66(48-124)161-110)175-109-90(150)88(148)80(140)64(46-122)160-109)174-107-78(118-59(5)133)87(147)98(70(52-128)166-107)171-113-95(155)104(83(143)67(49-125)163-113)177-115(114(156)157)44-62(135)75(120-74(138)54-130)100(176-115)79(139)63(136)45-121/h40,42,60-72,75-113,121-130,134-136,139-155H,6-39,41,43-56H2,1-5H3,(H,116,131)(H,117,132)(H,118,133)(H,119,137)(H,120,138)(H,156,157)/b42-40+/t60-,61+,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,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-,108+,109+,110-,111-,112-,113-,115-/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]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C115H203N5O57/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-73(137)119-60(61(134)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)55-158-108-91(151)89(149)99(71(53-129)167-108)172-111-92(152)101(81(141)65(47-123)162-111)173-106-77(117-58(4)132)86(146)97(69(51-127)165-106)170-112-94(154)103(84(144)72(168-112)56-159-105-76(116-57(3)131)85(145)96(68(50-126)164-105)169-110-93(153)102(82(142)66(48-124)161-110)175-109-90(150)88(148)80(140)64(46-122)160-109)174-107-78(118-59(5)133)87(147)98(70(52-128)166-107)171-113-95(155)104(83(143)67(49-125)163-113)177-115(114(156)157)44-62(135)75(120-74(138)54-130)100(176-115)79(139)63(136)45-121/h40,42,60-72,75-113,121-130,134-136,139-155H,6-39,41,43-56H2,1-5H3,(H,116,131)(H,117,132)(H,118,133)(H,119,137)(H,120,138)(H,156,157)/b42-40+/t60-,61+,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,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-,108+,109+,110-,111-,112-,113-,115-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][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:73](=[N:119][C@@H:60]([CH2:55][O:158][C@H:108]1[C@H:91]([OH:151])[C@@H:89]([OH:149])[C@H:99]([O:172][C@H:111]2[C@H:92]([OH:152])[C@@H:101]([O:173][C@H:106]3[C@H:77]([N:117]=[C:58]([CH3:4])[OH:132])[C@@H:86]([OH:146])[C@H:97]([O:170][C@H:112]4[C@H:94]([OH:154])[C@@H:103]([O:174][C@H:107]5[C@H:78]([N:118]=[C:59]([CH3:5])[OH:133])[C@@H:87]([OH:147])[C@H:98]([O:171][C@H:113]6[C@H:95]([OH:155])[C@@H:104]([O:177][C@:115]7([C:114](=[O:156])[OH:157])[CH2:44][C@H:62]([OH:135])[C@@H:75]([N:120]=[C:74]([CH2:54][OH:130])[OH:138])[C@H:100]([C@@H:79]([C@@H:63]([CH2:45][OH:121])[OH:136])[OH:139])[O:176]7)[C@@H:83]([OH:143])[C@@H:67]([CH2:49][OH:125])[O:163]6)[C@@H:70]([CH2:52][OH:128])[O:166]5)[C@@H:84]([OH:144])[C@@H:72]([CH2:56][O:159][C@H:105]5[C@H:76]([N:116]=[C:57]([CH3:3])[OH:131])[C@@H:85]([OH:145])[C@H:96]([O:169][C@H:110]6[C@H:93]([OH:153])[C@@H:102]([O:175][C@@H:109]7[C@H:90]([OH:150])[C@@H:88]([OH:148])[C@@H:80]([OH:140])[C@@H:64]([CH2:46][OH:122])[O:160]7)[C@@H:82]([OH:142])[C@@H:66]([CH2:48][OH:124])[O:161]6)[C@@H:68]([CH2:50][OH:126])[O:164]5)[O:168]4)[C@@H:69]([CH2:51][OH:127])[O:165]3)[C@@H:81]([OH:141])[C@@H:65]([CH2:47][OH:123])[O:162]2)[C@@H:71]([CH2:53][OH:129])[O:167]1)[C@@H:61](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:134])[OH:137] |
|