| Properties | Image |
|---|
| MNX_ID | MNXM23025 |
 |
| reference | lipidmapsM:LMSP0505BB04 |
| formula | C112H198N4O55 |
| global charge | 0 |
| mol weight | 2480.789 |
| InChIKey | IARMJBYSEWKIOR-BZVBHKATSA-N |
| InChI | InChI=1S/C112H198N4O55/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-68(129)116-58(59(128)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)51-150-105-88(146)83(141)92(64(47-121)161-105)162-110-89(147)99(76(134)61(44-118)155-110)169-103-70(114-56(7)126)97(167-107-85(143)80(138)73(131)53(4)152-107)94(66(49-123)159-103)164-112-91(149)101(78(136)63(46-120)157-112)171-104-71(115-57(8)127)98(168-108-86(144)81(139)74(132)54(5)153-108)95(67(50-124)160-104)165-111-90(148)100(77(135)62(45-119)156-111)170-102-69(113-55(6)125)96(166-106-84(142)79(137)72(130)52(3)151-106)93(65(48-122)158-102)163-109-87(145)82(140)75(133)60(43-117)154-109/h39,41,52-54,58-67,69-112,117-124,128,130-149H,9-38,40,42-51H2,1-8H3,(H,113,125)(H,114,126)(H,115,127)(H,116,129)/b41-39+/t52-,53-,54-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,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+,104+,105-,106-,107-,108-,109+,110+,111+,112+/m1/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](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@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C112H198N4O55/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-68(129)116-58(59(128)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)51-150-105-88(146)83(141)92(64(47-121)161-105)162-110-89(147)99(76(134)61(44-118)155-110)169-103-70(114-56(7)126)97(167-107-85(143)80(138)73(131)53(4)152-107)94(66(49-123)159-103)164-112-91(149)101(78(136)63(46-120)157-112)171-104-71(115-57(8)127)98(168-108-86(144)81(139)74(132)54(5)153-108)95(67(50-124)160-104)165-111-90(148)100(77(135)62(45-119)156-111)170-102-69(113-55(6)125)96(166-106-84(142)79(137)72(130)52(3)151-106)93(65(48-122)158-102)163-109-87(145)82(140)75(133)60(43-117)154-109/h39,41,52-54,58-67,69-112,117-124,128,130-149H,9-38,40,42-51H2,1-8H3,(H,113,125)(H,114,126)(H,115,127)(H,116,129)/b41-39+/t52-,53-,54-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,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+,104+,105-,106-,107-,108-,109+,110+,111+,112+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:68](=[N:116][C@@H:58]([CH2:51][O:150][C@H:105]1[C@H:88]([OH:146])[C@@H:83]([OH:141])[C@H:92]([O:162][C@H:110]2[C@H:89]([OH:147])[C@@H:99]([O:169][C@H:103]3[C@H:70]([N:114]=[C:56]([CH3:7])[OH:126])[C@@H:97]([O:167][C@@H:107]4[C@@H:85]([OH:143])[C@H:80]([OH:138])[C@H:73]([OH:131])[C@@H:53]([CH3:4])[O:152]4)[C@H:94]([O:164][C@H:112]4[C@H:91]([OH:149])[C@@H:101]([O:171][C@H:104]5[C@H:71]([N:115]=[C:57]([CH3:8])[OH:127])[C@@H:98]([O:168][C@@H:108]6[C@@H:86]([OH:144])[C@H:81]([OH:139])[C@H:74]([OH:132])[C@@H:54]([CH3:5])[O:153]6)[C@H:95]([O:165][C@H:111]6[C@H:90]([OH:148])[C@@H:100]([O:170][C@H:102]7[C@H:69]([N:113]=[C:55]([CH3:6])[OH:125])[C@@H:96]([O:166][C@@H:106]8[C@@H:84]([OH:142])[C@H:79]([OH:137])[C@H:72]([OH:130])[C@@H:52]([CH3:3])[O:151]8)[C@H:93]([O:163][C@H:109]8[C@H:87]([OH:145])[C@@H:82]([OH:140])[C@@H:75]([OH:133])[C@@H:60]([CH2:43][OH:117])[O:154]8)[C@@H:65]([CH2:48][OH:122])[O:158]7)[C@@H:77]([OH:135])[C@@H:62]([CH2:45][OH:119])[O:156]6)[C@@H:67]([CH2:50][OH:124])[O:160]5)[C@@H:78]([OH:136])[C@@H:63]([CH2:46][OH:120])[O:157]4)[C@@H:66]([CH2:49][OH:123])[O:159]3)[C@@H:76]([OH:134])[C@@H:61]([CH2:44][OH:118])[O:155]2)[C@@H:64]([CH2:47][OH:121])[O:161]1)[C@@H:59](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH3:2])[OH:128])[OH:129] |
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