| Properties | Image |
|---|
| MNX_ID | MNXM24052 |
 |
| reference | lipidmapsM:LMSP0505CD03 |
| formula | C112H197N5O57 |
| global charge | 0 |
| mol weight | 2525.786 |
| InChIKey | WPJCNRJFQUNRNB-ZNXSXWJCSA-N |
| InChI | InChI=1S/C112H197N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(133)117-56(57(132)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)50-153-106-87(148)84(145)95(66(48-126)164-106)168-111-89(150)99(76(137)60(42-120)158-111)172-104-71(115-54(6)130)80(141)93(64(46-124)162-104)166-109-88(149)98(75(136)59(41-119)156-109)171-103-70(114-53(5)129)81(142)94(65(47-125)161-103)167-110-90(151)101(78(139)61(43-121)157-110)174-105-72(116-55(7)131)97(170-107-85(146)82(143)73(134)51(3)154-107)96(67(49-127)163-105)169-112-91(152)100(77(138)62(44-122)159-112)173-102-69(113-52(4)128)79(140)92(63(45-123)160-102)165-108-86(147)83(144)74(135)58(40-118)155-108/h36,38,51,56-67,69-112,118-127,132,134-152H,8-35,37,39-50H2,1-7H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,133)/b38-36+/t51-,56+,57-,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]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9NC(C)=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]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)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C112H197N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(133)117-56(57(132)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)50-153-106-87(148)84(145)95(66(48-126)164-106)168-111-89(150)99(76(137)60(42-120)158-111)172-104-71(115-54(6)130)80(141)93(64(46-124)162-104)166-109-88(149)98(75(136)59(41-119)156-109)171-103-70(114-53(5)129)81(142)94(65(47-125)161-103)167-110-90(151)101(78(139)61(43-121)157-110)174-105-72(116-55(7)131)97(170-107-85(146)82(143)73(134)51(3)154-107)96(67(49-127)163-105)169-112-91(152)100(77(138)62(44-122)159-112)173-102-69(113-52(4)128)79(140)92(63(45-123)160-102)165-108-86(147)83(144)74(135)58(40-118)155-108/h36,38,51,56-67,69-112,118-127,132,134-152H,8-35,37,39-50H2,1-7H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,133)/b38-36+/t51-,56+,57-,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][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:23][CH2:24][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:68](=[N:117][C@@H:56]([CH2:50][O:153][C@H:106]1[C@H:87]([OH:148])[C@@H:84]([OH:145])[C@H:95]([O:168][C@H:111]2[C@H:89]([OH:150])[C@@H:99]([O:172][C@H:104]3[C@H:71]([N:115]=[C:54]([CH3:6])[OH:130])[C@@H:80]([OH:141])[C@H:93]([O:166][C@H:109]4[C@H:88]([OH:149])[C@@H:98]([O:171][C@H:103]5[C@H:70]([N:114]=[C:53]([CH3:5])[OH:129])[C@@H:81]([OH:142])[C@H:94]([O:167][C@H:110]6[C@H:90]([OH:151])[C@@H:101]([O:174][C@H:105]7[C@H:72]([N:116]=[C:55]([CH3:7])[OH:131])[C@@H:97]([O:170][C@@H:107]8[C@@H:85]([OH:146])[C@H:82]([OH:143])[C@H:73]([OH:134])[C@@H:51]([CH3:3])[O:154]8)[C@H:96]([O:169][C@H:112]8[C@H:91]([OH:152])[C@@H:100]([O:173][C@H:102]9[C@H:69]([N:113]=[C:52]([CH3:4])[OH:128])[C@@H:79]([OH:140])[C@H:92]([O:165][C@H:108]%10[C@H:86]([OH:147])[C@@H:83]([OH:144])[C@@H:74]([OH:135])[C@@H:58]([CH2:40][OH:118])[O:155]%10)[C@@H:63]([CH2:45][OH:123])[O:160]9)[C@@H:77]([OH:138])[C@@H:62]([CH2:44][OH:122])[O:159]8)[C@@H:67]([CH2:49][OH:127])[O:163]7)[C@@H:78]([OH:139])[C@@H:61]([CH2:43][OH:121])[O:157]6)[C@@H:65]([CH2:47][OH:125])[O:161]5)[C@@H:75]([OH:136])[C@@H:59]([CH2:41][OH:119])[O:156]4)[C@@H:64]([CH2:46][OH:124])[O:162]3)[C@@H:76]([OH:137])[C@@H:60]([CH2:42][OH:120])[O:158]2)[C@@H:66]([CH2:48][OH:126])[O:164]1)[C@@H:57](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:132])[OH:133] |
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