| Properties | Image |
|---|
| MNX_ID | MNXM22949 |
 |
| reference | lipidmapsM:LMSP0505DY03 |
| formula | C114H200N6O57 |
| global charge | 0 |
| mol weight | 2566.839 |
| InChIKey | HVFXNECTHDVQNH-MKIIJQHTSA-N |
| InChI | InChI=1S/C114H200N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-70(136)120-58(59(135)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)50-156-109-91(152)89(150)98(68(49-129)167-109)171-112-93(154)100(80(141)63(44-124)162-112)174-107-74(118-56(7)133)86(147)96(66(47-127)165-107)170-113-94(155)101(82(143)69(168-113)51-157-104-73(117-55(6)132)85(146)95(65(46-126)164-104)169-111-92(153)99(79(140)62(43-123)161-111)173-105-71(115-53(4)130)83(144)77(138)60(41-121)159-105)175-108-75(119-57(8)134)87(148)97(67(48-128)166-108)172-114-103(177-110-90(151)88(149)76(137)52(3)158-110)102(81(142)64(45-125)163-114)176-106-72(116-54(5)131)84(145)78(139)61(42-122)160-106/h37,39,52,58-69,71-114,121-129,135,137-155H,9-36,38,40-51H2,1-8H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,136)/b39-37+/t52-,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 | 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](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]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/C114H200N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-70(136)120-58(59(135)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)50-156-109-91(152)89(150)98(68(49-129)167-109)171-112-93(154)100(80(141)63(44-124)162-112)174-107-74(118-56(7)133)86(147)96(66(47-127)165-107)170-113-94(155)101(82(143)69(168-113)51-157-104-73(117-55(6)132)85(146)95(65(46-126)164-104)169-111-92(153)99(79(140)62(43-123)161-111)173-105-71(115-53(4)130)83(144)77(138)60(41-121)159-105)175-108-75(119-57(8)134)87(148)97(67(48-128)166-108)172-114-103(177-110-90(151)88(149)76(137)52(3)158-110)102(81(142)64(45-125)163-114)176-106-72(116-54(5)131)84(145)78(139)61(42-122)160-106/h37,39,52,58-69,71-114,121-129,135,137-155H,9-36,38,40-51H2,1-8H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,136)/b39-37+/t52-,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][CH2:9][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:70](=[N:120][C@@H:58]([CH2:50][O:156][C@H:109]1[C@H:91]([OH:152])[C@@H:89]([OH:150])[C@H:98]([O:171][C@H:112]2[C@H:93]([OH:154])[C@@H:100]([O:174][C@H:107]3[C@H:74]([N:118]=[C:56]([CH3:7])[OH:133])[C@@H:86]([OH:147])[C@H:96]([O:170][C@H:113]4[C@H:94]([OH:155])[C@@H:101]([O:175][C@H:108]5[C@H:75]([N:119]=[C:57]([CH3:8])[OH:134])[C@@H:87]([OH:148])[C@H:97]([O:172][C@H:114]6[C@H:103]([O:177][C@@H:110]7[C@@H:90]([OH:151])[C@H:88]([OH:149])[C@H:76]([OH:137])[C@@H:52]([CH3:3])[O:158]7)[C@@H:102]([O:176][C@@H:106]7[C@H:72]([N:116]=[C:54]([CH3:5])[OH:131])[C@@H:84]([OH:145])[C@@H:78]([OH:139])[C@@H:61]([CH2:42][OH:122])[O:160]7)[C@@H:81]([OH:142])[C@@H:64]([CH2:45][OH:125])[O:163]6)[C@@H:67]([CH2:48][OH:128])[O:166]5)[C@@H:82]([OH:143])[C@@H:69]([CH2:51][O:157][C@H:104]5[C@H:73]([N:117]=[C:55]([CH3:6])[OH:132])[C@@H:85]([OH:146])[C@H:95]([O:169][C@H:111]6[C@H:92]([OH:153])[C@@H:99]([O:173][C@@H:105]7[C@H:71]([N:115]=[C:53]([CH3:4])[OH:130])[C@@H:83]([OH:144])[C@@H:77]([OH:138])[C@@H:60]([CH2:41][OH:121])[O:159]7)[C@@H:79]([OH:140])[C@@H:62]([CH2:43][OH:123])[O:161]6)[C@@H:65]([CH2:46][OH:126])[O:164]5)[O:168]4)[C@@H:66]([CH2:47][OH:127])[O:165]3)[C@@H:80]([OH:141])[C@@H:63]([CH2:44][OH:124])[O:162]2)[C@@H:68]([CH2:49][OH:129])[O:167]1)[C@@H:59](/[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:135])[OH:136] |
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