| Properties | Image |
|---|
| MNX_ID | MNXM24362 |
 |
| reference | lipidmapsM:LMSP0505CQ03 |
| formula | C112H197N5O56 |
| global charge | 0 |
| mol weight | 2509.787 |
| InChIKey | YSRUDQOJSNSEIN-PKWDQKEKSA-N |
| InChI | InChI=1S/C112H197N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-68(131)117-57(58(130)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)49-152-106-90(149)87(146)96(66(48-125)163-106)166-109-91(150)97(77(136)61(43-120)157-109)169-104-71(115-55(7)128)82(141)93(64(46-123)161-104)165-110-92(151)98(170-105-72(116-56(8)129)83(142)95(65(47-124)162-105)167-111-100(86(145)76(135)60(42-119)158-111)172-107-88(147)84(143)73(132)51(3)154-107)79(138)67(164-110)50-153-102-70(114-54(6)127)81(140)94(63(45-122)160-102)168-112-101(173-108-89(148)85(144)74(133)52(4)155-108)99(78(137)62(44-121)159-112)171-103-69(113-53(5)126)80(139)75(134)59(41-118)156-103/h37,39,51-52,57-67,69-112,118-125,130,132-151H,9-36,38,40-50H2,1-8H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b39-37+/t51-,52-,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]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]6O[C@H](C)[C@@H](O)[C@@H](O)[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]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)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C112H197N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-68(131)117-57(58(130)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)49-152-106-90(149)87(146)96(66(48-125)163-106)166-109-91(150)97(77(136)61(43-120)157-109)169-104-71(115-55(7)128)82(141)93(64(46-123)161-104)165-110-92(151)98(170-105-72(116-56(8)129)83(142)95(65(47-124)162-105)167-111-100(86(145)76(135)60(42-119)158-111)172-107-88(147)84(143)73(132)51(3)154-107)79(138)67(164-110)50-153-102-70(114-54(6)127)81(140)94(63(45-122)160-102)168-112-101(173-108-89(148)85(144)74(133)52(4)155-108)99(78(137)62(44-121)159-112)171-103-69(113-53(5)126)80(139)75(134)59(41-118)156-103/h37,39,51-52,57-67,69-112,118-125,130,132-151H,9-36,38,40-50H2,1-8H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b39-37+/t51-,52-,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][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][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:117][C@@H:57]([CH2:49][O:152][C@H:106]1[C@H:90]([OH:149])[C@@H:87]([OH:146])[C@H:96]([O:166][C@H:109]2[C@H:91]([OH:150])[C@@H:97]([O:169][C@H:104]3[C@H:71]([N:115]=[C:55]([CH3:7])[OH:128])[C@@H:82]([OH:141])[C@H:93]([O:165][C@H:110]4[C@H:92]([OH:151])[C@@H:98]([O:170][C@H:105]5[C@H:72]([N:116]=[C:56]([CH3:8])[OH:129])[C@@H:83]([OH:142])[C@H:95]([O:167][C@H:111]6[C@H:100]([O:172][C@@H:107]7[C@@H:88]([OH:147])[C@H:84]([OH:143])[C@H:73]([OH:132])[C@@H:51]([CH3:3])[O:154]7)[C@@H:86]([OH:145])[C@@H:76]([OH:135])[C@@H:60]([CH2:42][OH:119])[O:158]6)[C@@H:65]([CH2:47][OH:124])[O:162]5)[C@@H:79]([OH:138])[C@@H:67]([CH2:50][O:153][C@H:102]5[C@H:70]([N:114]=[C:54]([CH3:6])[OH:127])[C@@H:81]([OH:140])[C@H:94]([O:168][C@H:112]6[C@H:101]([O:173][C@@H:108]7[C@@H:89]([OH:148])[C@H:85]([OH:144])[C@H:74]([OH:133])[C@@H:52]([CH3:4])[O:155]7)[C@@H:99]([O:171][C@@H:103]7[C@H:69]([N:113]=[C:53]([CH3:5])[OH:126])[C@@H:80]([OH:139])[C@@H:75]([OH:134])[C@@H:59]([CH2:41][OH:118])[O:156]7)[C@@H:78]([OH:137])[C@@H:62]([CH2:44][OH:121])[O:159]6)[C@@H:63]([CH2:45][OH:122])[O:160]5)[O:164]4)[C@@H:64]([CH2:46][OH:123])[O:161]3)[C@@H:77]([OH:136])[C@@H:61]([CH2:43][OH:120])[O:157]2)[C@@H:66]([CH2:48][OH:125])[O:163]1)[C@@H:58](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH3:2])[OH:130])[OH:131] |
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