| Properties | Image |
|---|
| MNX_ID | MNXM29001 |
 |
| reference | lipidmapsM:LMSP0504BK04 |
| formula | C110H194N6O53 |
| global charge | 0 |
| mol weight | 2448.751 |
| InChIKey | TUPOHWWNLPGIIE-ZCRPLVNZSA-N |
| InChI | InChI=1S/C110H194N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(132)116-58(59(131)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-150-106-88(145)87(144)93(68(50-125)160-106)162-107-89(146)99(83(140)65(47-122)157-107)168-104-75(115-57(7)130)96(80(137)64(46-121)155-104)165-110-92(149)100(169-105-74(114-56(6)129)95(79(136)63(45-120)156-105)164-109-91(148)98(82(139)67(49-124)159-109)167-103-72(112-54(4)127)86(143)77(134)61(43-118)154-103)84(141)69(161-110)52-151-101-73(113-55(5)128)94(78(135)62(44-119)152-101)163-108-90(147)97(81(138)66(48-123)158-108)166-102-71(111-53(3)126)85(142)76(133)60(42-117)153-102/h38,40,58-69,71-110,117-125,131,133-149H,8-37,39,41-52H2,1-7H3,(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,130)(H,116,132)/b40-38+/t58-,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-/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[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]7NC(C)=O)[C@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[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]7NC(C)=O)[C@H]6O)[C@H]5NC(C)=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/C110H194N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(132)116-58(59(131)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-150-106-88(145)87(144)93(68(50-125)160-106)162-107-89(146)99(83(140)65(47-122)157-107)168-104-75(115-57(7)130)96(80(137)64(46-121)155-104)165-110-92(149)100(169-105-74(114-56(6)129)95(79(136)63(45-120)156-105)164-109-91(148)98(82(139)67(49-124)159-109)167-103-72(112-54(4)127)86(143)77(134)61(43-118)154-103)84(141)69(161-110)52-151-101-73(113-55(5)128)94(78(135)62(44-119)152-101)163-108-90(147)97(81(138)66(48-123)158-108)166-102-71(111-53(3)126)85(142)76(133)60(42-117)153-102/h38,40,58-69,71-110,117-125,131,133-149H,8-37,39,41-52H2,1-7H3,(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,130)(H,116,132)/b40-38+/t58-,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-/m0/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][CH2:26][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:70](=[N:116][C@@H:58]([CH2:51][O:150][C@H:106]1[C@H:88]([OH:145])[C@@H:87]([OH:144])[C@H:93]([O:162][C@H:107]2[C@H:89]([OH:146])[C@@H:99]([O:168][C@H:104]3[C@H:75]([N:115]=[C:57]([CH3:7])[OH:130])[C@@H:96]([O:165][C@H:110]4[C@H:92]([OH:149])[C@@H:100]([O:169][C@H:105]5[C@H:74]([N:114]=[C:56]([CH3:6])[OH:129])[C@@H:95]([O:164][C@H:109]6[C@H:91]([OH:148])[C@@H:98]([O:167][C@@H:103]7[C@H:72]([N:112]=[C:54]([CH3:4])[OH:127])[C@@H:86]([OH:143])[C@@H:77]([OH:134])[C@@H:61]([CH2:43][OH:118])[O:154]7)[C@@H:82]([OH:139])[C@@H:67]([CH2:49][OH:124])[O:159]6)[C@H:79]([OH:136])[C@@H:63]([CH2:45][OH:120])[O:156]5)[C@@H:84]([OH:141])[C@@H:69]([CH2:52][O:151][C@H:101]5[C@H:73]([N:113]=[C:55]([CH3:5])[OH:128])[C@@H:94]([O:163][C@H:108]6[C@H:90]([OH:147])[C@@H:97]([O:166][C@@H:102]7[C@H:71]([N:111]=[C:53]([CH3:3])[OH:126])[C@@H:85]([OH:142])[C@@H:76]([OH:133])[C@@H:60]([CH2:42][OH:117])[O:153]7)[C@@H:81]([OH:138])[C@@H:66]([CH2:48][OH:123])[O:158]6)[C@H:78]([OH:135])[C@@H:62]([CH2:44][OH:119])[O:152]5)[O:161]4)[C@H:80]([OH:137])[C@@H:64]([CH2:46][OH:121])[O:155]3)[C@@H:83]([OH:140])[C@@H:65]([CH2:47][OH:122])[O:157]2)[C@@H:68]([CH2:50][OH:125])[O:160]1)[C@@H:59](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:131])[OH:132] |
|