| Properties | Image |
|---|
| MNX_ID | MNXM24043 |
 |
| reference | lipidmapsM:LMSP0505BP04 |
| formula | C108H191N5O53 |
| global charge | 0 |
| mol weight | 2407.698 |
| InChIKey | PCEARPPULVXNAP-UMPDUMGNSA-N |
| InChI | InChI=1S/C108H191N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(128)113-56(57(127)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)50-147-103-86(142)84(140)94(66(49-122)157-103)162-107-88(144)96(76(132)61(44-117)153-107)164-101-71(111-54(5)125)82(138)93(65(48-121)155-101)161-108-90(146)98(165-102-72(112-55(6)126)81(137)92(64(47-120)156-102)160-105-87(143)95(75(131)60(43-116)151-105)163-100-69(109-52(3)123)79(135)73(129)58(41-114)149-100)78(134)67(158-108)51-148-99-70(110-53(4)124)80(136)91(63(46-119)154-99)159-106-89(145)97(77(133)62(45-118)152-106)166-104-85(141)83(139)74(130)59(42-115)150-104/h37,39,56-67,69-108,114-122,127,129-146H,7-36,38,40-51H2,1-6H3,(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,128)/b39-37+/t56-,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-/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](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]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)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C108H191N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(128)113-56(57(127)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)50-147-103-86(142)84(140)94(66(49-122)157-103)162-107-88(144)96(76(132)61(44-117)153-107)164-101-71(111-54(5)125)82(138)93(65(48-121)155-101)161-108-90(146)98(165-102-72(112-55(6)126)81(137)92(64(47-120)156-102)160-105-87(143)95(75(131)60(43-116)151-105)163-100-69(109-52(3)123)79(135)73(129)58(41-114)149-100)78(134)67(158-108)51-148-99-70(110-53(4)124)80(136)91(63(46-119)154-99)159-106-89(145)97(77(133)62(45-118)152-106)166-104-85(141)83(139)74(130)59(42-115)150-104/h37,39,56-67,69-108,114-122,127,129-146H,7-36,38,40-51H2,1-6H3,(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,128)/b39-37+/t56-,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-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][C:68](=[N:113][C@@H:56]([CH2:50][O:147][C@H:103]1[C@H:86]([OH:142])[C@@H:84]([OH:140])[C@H:94]([O:162][C@H:107]2[C@H:88]([OH:144])[C@@H:96]([O:164][C@H:101]3[C@H:71]([N:111]=[C:54]([CH3:5])[OH:125])[C@@H:82]([OH:138])[C@H:93]([O:161][C@H:108]4[C@H:90]([OH:146])[C@@H:98]([O:165][C@H:102]5[C@H:72]([N:112]=[C:55]([CH3:6])[OH:126])[C@@H:81]([OH:137])[C@H:92]([O:160][C@H:105]6[C@H:87]([OH:143])[C@@H:95]([O:163][C@H:100]7[C@H:69]([N:109]=[C:52]([CH3:3])[OH:123])[C@@H:79]([OH:135])[C@H:73]([OH:129])[C@@H:58]([CH2:41][OH:114])[O:149]7)[C@@H:75]([OH:131])[C@@H:60]([CH2:43][OH:116])[O:151]6)[C@@H:64]([CH2:47][OH:120])[O:156]5)[C@@H:78]([OH:134])[C@@H:67]([CH2:51][O:148][C@H:99]5[C@H:70]([N:110]=[C:53]([CH3:4])[OH:124])[C@@H:80]([OH:136])[C@H:91]([O:159][C@H:106]6[C@H:89]([OH:145])[C@@H:97]([O:166][C@@H:104]7[C@H:85]([OH:141])[C@@H:83]([OH:139])[C@@H:74]([OH:130])[C@@H:59]([CH2:42][OH:115])[O:150]7)[C@@H:77]([OH:133])[C@@H:62]([CH2:45][OH:118])[O:152]6)[C@@H:63]([CH2:46][OH:119])[O:154]5)[O:158]4)[C@@H:65]([CH2:48][OH:121])[O:155]3)[C@@H:76]([OH:132])[C@@H:61]([CH2:44][OH:117])[O:153]2)[C@@H:66]([CH2:49][OH:122])[O:157]1)[C@@H:57](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:127])[OH:128] |
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