| Properties | Image |
|---|
| MNX_ID | MNXM25355 |
 |
| reference | lipidmapsM:LMSP0505EA07 |
| formula | C114H200N4O57 |
| global charge | 0 |
| mol weight | 2538.825 |
| InChIKey | HHRZHFVZRZHQDK-ZSRHPXDUSA-N |
| InChI | InChI=1S/C114H200N4O57/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(132)118-58(59(131)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-154-107-91(150)87(146)98(68(51-127)165-107)169-112-92(151)99(77(136)62(45-121)160-112)171-105-72(116-56(5)129)82(141)96(66(49-125)163-105)168-113-94(153)101(80(139)69(166-113)53-155-104-71(115-55(4)128)81(140)95(65(48-124)162-104)167-111-93(152)100(78(137)63(46-122)159-111)173-109-89(148)85(144)75(134)60(43-119)157-109)172-106-73(117-57(6)130)83(142)97(67(50-126)164-106)170-114-103(175-108-88(147)84(143)74(133)54(3)156-108)102(79(138)64(47-123)161-114)174-110-90(149)86(145)76(135)61(44-120)158-110/h21-22,39,41,54,58-69,71-114,119-127,131,133-153H,7-20,23-38,40,42-53H2,1-6H3,(H,115,128)(H,116,129)(H,117,130)(H,118,132)/b22-21-,41-39+/t54-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,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+,113+,114+/m1/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[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@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C114H200N4O57/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(132)118-58(59(131)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-154-107-91(150)87(146)98(68(51-127)165-107)169-112-92(151)99(77(136)62(45-121)160-112)171-105-72(116-56(5)129)82(141)96(66(49-125)163-105)168-113-94(153)101(80(139)69(166-113)53-155-104-71(115-55(4)128)81(140)95(65(48-124)162-104)167-111-93(152)100(78(137)63(46-122)159-111)173-109-89(148)85(144)75(134)60(43-119)157-109)172-106-73(117-57(6)130)83(142)97(67(50-126)164-106)170-114-103(175-108-88(147)84(143)74(133)54(3)156-108)102(79(138)64(47-123)161-114)174-110-90(149)86(145)76(135)61(44-120)158-110/h21-22,39,41,54,58-69,71-114,119-127,131,133-153H,7-20,23-38,40,42-53H2,1-6H3,(H,115,128)(H,116,129)(H,117,130)(H,118,132)/b22-21-,41-39+/t54-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,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+,113+,114+/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19]/[CH:21]=[CH:22]\[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:70](=[N:118][C@@H:58]([CH2:52][O:154][C@H:107]1[C@H:91]([OH:150])[C@@H:87]([OH:146])[C@H:98]([O:169][C@H:112]2[C@H:92]([OH:151])[C@@H:99]([O:171][C@H:105]3[C@H:72]([N:116]=[C:56]([CH3:5])[OH:129])[C@@H:82]([OH:141])[C@H:96]([O:168][C@H:113]4[C@H:94]([OH:153])[C@@H:101]([O:172][C@H:106]5[C@H:73]([N:117]=[C:57]([CH3:6])[OH:130])[C@@H:83]([OH:142])[C@H:97]([O:170][C@H:114]6[C@H:103]([O:175][C@@H:108]7[C@@H:88]([OH:147])[C@H:84]([OH:143])[C@H:74]([OH:133])[C@@H:54]([CH3:3])[O:156]7)[C@@H:102]([O:174][C@@H:110]7[C@H:90]([OH:149])[C@@H:86]([OH:145])[C@@H:76]([OH:135])[C@@H:61]([CH2:44][OH:120])[O:158]7)[C@@H:79]([OH:138])[C@@H:64]([CH2:47][OH:123])[O:161]6)[C@@H:67]([CH2:50][OH:126])[O:164]5)[C@@H:80]([OH:139])[C@@H:69]([CH2:53][O:155][C@H:104]5[C@H:71]([N:115]=[C:55]([CH3:4])[OH:128])[C@@H:81]([OH:140])[C@H:95]([O:167][C@H:111]6[C@H:93]([OH:152])[C@@H:100]([O:173][C@@H:109]7[C@H:89]([OH:148])[C@@H:85]([OH:144])[C@@H:75]([OH:134])[C@@H:60]([CH2:43][OH:119])[O:157]7)[C@@H:78]([OH:137])[C@@H:63]([CH2:46][OH:122])[O:159]6)[C@@H:65]([CH2:48][OH:124])[O:162]5)[O:166]4)[C@@H:66]([CH2:49][OH:125])[O:163]3)[C@@H:77]([OH:136])[C@@H:62]([CH2:45][OH:121])[O:160]2)[C@@H:68]([CH2:51][OH:127])[O:165]1)[C@@H:59](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:131])[OH:132] |
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