| Properties | Image |
|---|
| MNX_ID | MNXM25517 |
 |
| reference | lipidmapsM:LMSP0601FC01 |
| formula | C105H183N5O55 |
| global charge | 0 |
| mol weight | 2395.599 |
| InChIKey | PZTDXEUXRPZAPZ-NYFUHTEASA-N |
| InChI | InChI=1S/C105H183N5O55/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(123)52(110-64(126)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-146-98-83(141)80(138)89(62(44-118)155-98)159-101-84(142)91(72(130)56(38-112)149-101)161-96-67(108-50(6)121)76(134)86(60(42-116)153-96)157-100-82(140)79(137)71(129)63(156-100)46-147-95-66(107-49(5)120)75(133)88(59(41-115)152-95)160-103-94(163-99-81(139)78(136)69(127)47(3)148-99)93(74(132)58(40-114)151-103)162-97-68(109-51(7)122)77(135)87(61(43-117)154-97)158-102-85(143)92(73(131)57(39-113)150-102)165-105(104(144)145)36-54(124)65(106-48(4)119)90(164-105)70(128)55(125)37-111/h32,34,47,52-63,65-103,111-118,123-125,127-143H,8-31,33,35-46H2,1-7H3,(H,106,119)(H,107,120)(H,108,121)(H,109,122)(H,110,126)(H,144,145)/b34-32+/t47-,52-,53+,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,65+,66+,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+,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]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@]9(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O9)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@H]6O[C@@H](C)[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]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C105H183N5O55/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(123)52(110-64(126)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-146-98-83(141)80(138)89(62(44-118)155-98)159-101-84(142)91(72(130)56(38-112)149-101)161-96-67(108-50(6)121)76(134)86(60(42-116)153-96)157-100-82(140)79(137)71(129)63(156-100)46-147-95-66(107-49(5)120)75(133)88(59(41-115)152-95)160-103-94(163-99-81(139)78(136)69(127)47(3)148-99)93(74(132)58(40-114)151-103)162-97-68(109-51(7)122)77(135)87(61(43-117)154-97)158-102-85(143)92(73(131)57(39-113)150-102)165-105(104(144)145)36-54(124)65(106-48(4)119)90(164-105)70(128)55(125)37-111/h32,34,47,52-63,65-103,111-118,123-125,127-143H,8-31,33,35-46H2,1-7H3,(H,106,119)(H,107,120)(H,108,121)(H,109,122)(H,110,126)(H,144,145)/b34-32+/t47-,52-,53+,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,65+,66+,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+,99+,100-,101-,102-,103-,105-/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][CH2:24][CH2:26][CH2:28][CH2:30]/[CH:32]=[CH:34]/[C@H:53]([C@H:52]([CH2:45][O:146][C@H:98]1[C@H:83]([OH:141])[C@@H:80]([OH:138])[C@H:89]([O:159][C@H:101]2[C@H:84]([OH:142])[C@@H:91]([O:161][C@H:96]3[C@H:67]([N:108]=[C:50]([CH3:6])[OH:121])[C@@H:76]([OH:134])[C@H:86]([O:157][C@H:100]4[C@H:82]([OH:140])[C@@H:79]([OH:137])[C@@H:71]([OH:129])[C@@H:63]([CH2:46][O:147][C@H:95]5[C@H:66]([N:107]=[C:49]([CH3:5])[OH:120])[C@@H:75]([OH:133])[C@H:88]([O:160][C@H:103]6[C@H:94]([O:163][C@@H:99]7[C@@H:81]([OH:139])[C@H:78]([OH:136])[C@H:69]([OH:127])[C@H:47]([CH3:3])[O:148]7)[C@@H:93]([O:162][C@H:97]7[C@H:68]([N:109]=[C:51]([CH3:7])[OH:122])[C@@H:77]([OH:135])[C@H:87]([O:158][C@H:102]8[C@H:85]([OH:143])[C@@H:92]([O:165][C@:105]9([C:104](=[O:144])[OH:145])[CH2:36][C@H:54]([OH:124])[C@@H:65]([N:106]=[C:48]([CH3:4])[OH:119])[C@H:90]([C@@H:70]([C@@H:55]([CH2:37][OH:111])[OH:125])[OH:128])[O:164]9)[C@@H:73]([OH:131])[C@@H:57]([CH2:39][OH:113])[O:150]8)[C@@H:61]([CH2:43][OH:117])[O:154]7)[C@@H:74]([OH:132])[C@@H:58]([CH2:40][OH:114])[O:151]6)[C@@H:59]([CH2:41][OH:115])[O:152]5)[O:156]4)[C@@H:60]([CH2:42][OH:116])[O:153]3)[C@@H:72]([OH:130])[C@@H:56]([CH2:38][OH:112])[O:149]2)[C@@H:62]([CH2:44][OH:118])[O:155]1)[N:110]=[C:64]([CH2:35][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][CH3:2])[OH:126])[OH:123] |
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