| Properties | Image |
|---|
| MNX_ID | MNXM28042 |
 |
| reference | lipidmapsM:LMSP0601FR04 |
| formula | C111H195N5O56 |
| global charge | 0 |
| mol weight | 2495.76 |
| InChIKey | YXUFCLZNXQGXJH-SEAOKFJQSA-N |
| InChI | InChI=1S/C111H195N5O56/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-70(133)116-57(58(130)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-153-104-87(146)85(144)95(68(50-125)162-104)167-107-88(147)97(77(136)62(44-119)157-107)168-102-73(114-55(5)128)82(141)93(66(48-123)160-102)165-108-90(149)99(80(139)69(163-108)52-154-101-72(113-54(4)127)81(140)92(65(47-122)159-101)164-106-89(148)98(78(137)63(45-120)156-106)170-105-86(145)84(143)76(135)61(43-118)155-105)169-103-74(115-56(6)129)83(142)94(67(49-124)161-103)166-109-91(150)100(79(138)64(46-121)158-109)172-111(110(151)152)41-59(131)71(112-53(3)126)96(171-111)75(134)60(132)42-117/h37,39,57-69,71-109,117-125,130-132,134-150H,7-36,38,40-52H2,1-6H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,133)(H,151,152)/b39-37+/t57-,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-,111-/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@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[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/C111H195N5O56/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-70(133)116-57(58(130)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-153-104-87(146)85(144)95(68(50-125)162-104)167-107-88(147)97(77(136)62(44-119)157-107)168-102-73(114-55(5)128)82(141)93(66(48-123)160-102)165-108-90(149)99(80(139)69(163-108)52-154-101-72(113-54(4)127)81(140)92(65(47-122)159-101)164-106-89(148)98(78(137)63(45-120)156-106)170-105-86(145)84(143)76(135)61(43-118)155-105)169-103-74(115-56(6)129)83(142)94(67(49-124)161-103)166-109-91(150)100(79(138)64(46-121)158-109)172-111(110(151)152)41-59(131)71(112-53(3)126)96(171-111)75(134)60(132)42-117/h37,39,57-69,71-109,117-125,130-132,134-150H,7-36,38,40-52H2,1-6H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,133)(H,151,152)/b39-37+/t57-,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-,111-/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:70](=[N:116][C@@H:57]([CH2:51][O:153][C@H:104]1[C@H:87]([OH:146])[C@@H:85]([OH:144])[C@H:95]([O:167][C@H:107]2[C@H:88]([OH:147])[C@@H:97]([O:168][C@H:102]3[C@H:73]([N:114]=[C:55]([CH3:5])[OH:128])[C@@H:82]([OH:141])[C@H:93]([O:165][C@H:108]4[C@H:90]([OH:149])[C@@H:99]([O:169][C@H:103]5[C@H:74]([N:115]=[C:56]([CH3:6])[OH:129])[C@@H:83]([OH:142])[C@H:94]([O:166][C@H:109]6[C@H:91]([OH:150])[C@@H:100]([O:172][C@:111]7([C:110](=[O:151])[OH:152])[CH2:41][C@H:59]([OH:131])[C@@H:71]([N:112]=[C:53]([CH3:3])[OH:126])[C@H:96]([C@@H:75]([C@@H:60]([CH2:42][OH:117])[OH:132])[OH:134])[O:171]7)[C@@H:79]([OH:138])[C@@H:64]([CH2:46][OH:121])[O:158]6)[C@@H:67]([CH2:49][OH:124])[O:161]5)[C@@H:80]([OH:139])[C@@H:69]([CH2:52][O:154][C@H:101]5[C@H:72]([N:113]=[C:54]([CH3:4])[OH:127])[C@@H:81]([OH:140])[C@H:92]([O:164][C@H:106]6[C@H:89]([OH:148])[C@@H:98]([O:170][C@@H:105]7[C@H:86]([OH:145])[C@@H:84]([OH:143])[C@@H:76]([OH:135])[C@@H:61]([CH2:43][OH:118])[O:155]7)[C@@H:78]([OH:137])[C@@H:63]([CH2:45][OH:120])[O:156]6)[C@@H:65]([CH2:47][OH:122])[O:159]5)[O:163]4)[C@@H:66]([CH2:48][OH:123])[O:160]3)[C@@H:77]([OH:136])[C@@H:62]([CH2:44][OH:119])[O:157]2)[C@@H:68]([CH2:50][OH:125])[O:162]1)[C@@H:58](/[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:130])[OH:133] |
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