| Properties | Image |
|---|
| MNX_ID | MNXM25254 |
 |
| reference | lipidmapsM:LMSP0601EQ04 |
| formula | C105H185N5O52 |
| global charge | 0 |
| mol weight | 2349.618 |
| InChIKey | RCRKFFBFMCHTJD-XNFHDXQOSA-N |
| InChI | InChI=1S/C105H185N5O52/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-67(126)109-55(56(123)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)50-145-99-84(139)82(137)91(65(48-118)153-99)158-101-85(140)93(75(130)60(43-113)148-101)159-97-71(107-53(4)121)79(134)89(63(46-116)151-97)156-102-86(141)94(77(132)66(154-102)51-146-96-70(106-52(3)120)78(133)88(62(45-115)150-96)155-100-83(138)81(136)74(129)59(42-112)147-100)160-98-72(108-54(5)122)80(135)90(64(47-117)152-98)157-103-87(142)95(76(131)61(44-114)149-103)162-105(104(143)144)40-57(124)69(110-68(127)49-119)92(161-105)73(128)58(125)41-111/h36,38,55-66,69-103,111-119,123-125,128-142H,6-35,37,39-51H2,1-5H3,(H,106,120)(H,107,121)(H,108,122)(H,109,126)(H,110,127)(H,143,144)/b38-36+/t55-,56+,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,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-,99+,100-,101-,102-,103-,105-/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]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)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C105H185N5O52/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-67(126)109-55(56(123)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)50-145-99-84(139)82(137)91(65(48-118)153-99)158-101-85(140)93(75(130)60(43-113)148-101)159-97-71(107-53(4)121)79(134)89(63(46-116)151-97)156-102-86(141)94(77(132)66(154-102)51-146-96-70(106-52(3)120)78(133)88(62(45-115)150-96)155-100-83(138)81(136)74(129)59(42-112)147-100)160-98-72(108-54(5)122)80(135)90(64(47-117)152-98)157-103-87(142)95(76(131)61(44-114)149-103)162-105(104(143)144)40-57(124)69(110-68(127)49-119)92(161-105)73(128)58(125)41-111/h36,38,55-66,69-103,111-119,123-125,128-142H,6-35,37,39-51H2,1-5H3,(H,106,120)(H,107,121)(H,108,122)(H,109,126)(H,110,127)(H,143,144)/b38-36+/t55-,56+,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,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-,99+,100-,101-,102-,103-,105-/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][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:67](=[N:109][C@@H:55]([CH2:50][O:145][C@H:99]1[C@H:84]([OH:139])[C@@H:82]([OH:137])[C@H:91]([O:158][C@H:101]2[C@H:85]([OH:140])[C@@H:93]([O:159][C@H:97]3[C@H:71]([N:107]=[C:53]([CH3:4])[OH:121])[C@@H:79]([OH:134])[C@H:89]([O:156][C@H:102]4[C@H:86]([OH:141])[C@@H:94]([O:160][C@H:98]5[C@H:72]([N:108]=[C:54]([CH3:5])[OH:122])[C@@H:80]([OH:135])[C@H:90]([O:157][C@H:103]6[C@H:87]([OH:142])[C@@H:95]([O:162][C@:105]7([C:104](=[O:143])[OH:144])[CH2:40][C@H:57]([OH:124])[C@@H:69]([N:110]=[C:68]([CH2:49][OH:119])[OH:127])[C@H:92]([C@@H:73]([C@@H:58]([CH2:41][OH:111])[OH:125])[OH:128])[O:161]7)[C@@H:76]([OH:131])[C@@H:61]([CH2:44][OH:114])[O:149]6)[C@@H:64]([CH2:47][OH:117])[O:152]5)[C@@H:77]([OH:132])[C@@H:66]([CH2:51][O:146][C@H:96]5[C@H:70]([N:106]=[C:52]([CH3:3])[OH:120])[C@@H:78]([OH:133])[C@H:88]([O:155][C@H:100]6[C@H:83]([OH:138])[C@@H:81]([OH:136])[C@@H:74]([OH:129])[C@@H:59]([CH2:42][OH:112])[O:147]6)[C@@H:62]([CH2:45][OH:115])[O:150]5)[O:154]4)[C@@H:63]([CH2:46][OH:116])[O:151]3)[C@@H:75]([OH:130])[C@@H:60]([CH2:43][OH:113])[O:148]2)[C@@H:65]([CH2:48][OH:118])[O:153]1)[C@@H:56](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:123])[OH:126] |
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