| Properties | Image |
|---|
| MNX_ID | MNXM1107065 |
 |
| reference | lipidmapsM:LMSP0601FP08 |
| formula | C115H201N5O55 |
| global charge | 0 |
| mol weight | 2533.853 |
| InChIKey | WBMNLLHDIZISOD-PUKDWSMSSA-N |
| InChI | InChI=1S/C115H201N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(136)120-62(63(133)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-156-108-92(150)90(148)99(72(54-128)165-108)169-110-93(151)101(82(140)67(49-123)159-110)171-106-77(118-60(6)131)86(144)96(70(52-126)163-106)167-111-94(152)102(84(142)73(166-111)56-157-105-76(117-59(5)130)85(143)98(69(51-125)162-105)170-113-104(89(147)81(139)66(48-122)161-113)173-109-91(149)88(146)79(137)57(3)158-109)172-107-78(119-61(7)132)87(145)97(71(53-127)164-107)168-112-95(153)103(83(141)68(50-124)160-112)175-115(114(154)155)46-64(134)75(116-58(4)129)100(174-115)80(138)65(135)47-121/h22-23,42,44,57,62-73,75-113,121-128,133-135,137-153H,8-21,24-41,43,45-56H2,1-7H3,(H,116,129)(H,117,130)(H,118,131)(H,119,132)(H,120,136)(H,154,155)/b23-22-,44-42+/t57-,62+,63-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,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+,115+/m1/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[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]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@]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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C115H201N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(136)120-62(63(133)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-156-108-92(150)90(148)99(72(54-128)165-108)169-110-93(151)101(82(140)67(49-123)159-110)171-106-77(118-60(6)131)86(144)96(70(52-126)163-106)167-111-94(152)102(84(142)73(166-111)56-157-105-76(117-59(5)130)85(143)98(69(51-125)162-105)170-113-104(89(147)81(139)66(48-122)161-113)173-109-91(149)88(146)79(137)57(3)158-109)172-107-78(119-61(7)132)87(145)97(71(53-127)164-107)168-112-95(153)103(83(141)68(50-124)160-112)175-115(114(154)155)46-64(134)75(116-58(4)129)100(174-115)80(138)65(135)47-121/h22-23,42,44,57,62-73,75-113,121-128,133-135,137-153H,8-21,24-41,43,45-56H2,1-7H3,(H,116,129)(H,117,130)(H,118,131)(H,119,132)(H,120,136)(H,154,155)/b23-22-,44-42+/t57-,62+,63-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,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+,115+/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20]/[CH:22]=[CH:23]\[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][CH2:45][C:74](=[N:120][C@@H:62]([CH2:55][O:156][C@H:108]1[C@H:92]([OH:150])[C@@H:90]([OH:148])[C@H:99]([O:169][C@H:110]2[C@H:93]([OH:151])[C@@H:101]([O:171][C@H:106]3[C@H:77]([N:118]=[C:60]([CH3:6])[OH:131])[C@@H:86]([OH:144])[C@H:96]([O:167][C@H:111]4[C@H:94]([OH:152])[C@@H:102]([O:172][C@@H:107]5[C@H:78]([N:119]=[C:61]([CH3:7])[OH:132])[C@@H:87]([OH:145])[C@H:97]([O:168][C@H:112]6[C@H:95]([OH:153])[C@@H:103]([O:175][C@:115]7([C:114](=[O:154])[OH:155])[CH2:46][C@H:64]([OH:134])[C@@H:75]([N:116]=[C:58]([CH3:4])[OH:129])[C@H:100]([C@@H:80]([C@@H:65]([CH2:47][OH:121])[OH:135])[OH:138])[O:174]7)[C@@H:83]([OH:141])[C@@H:68]([CH2:50][OH:124])[O:160]6)[C@@H:71]([CH2:53][OH:127])[O:164]5)[C@@H:84]([OH:142])[C@@H:73]([CH2:56][O:157][C@H:105]5[C@H:76]([N:117]=[C:59]([CH3:5])[OH:130])[C@@H:85]([OH:143])[C@H:98]([O:170][C@H:113]6[C@H:104]([O:173][C@@H:109]7[C@@H:91]([OH:149])[C@H:88]([OH:146])[C@H:79]([OH:137])[C@@H:57]([CH3:3])[O:158]7)[C@@H:89]([OH:147])[C@@H:81]([OH:139])[C@@H:66]([CH2:48][OH:122])[O:161]6)[C@@H:69]([CH2:51][OH:125])[O:162]5)[O:166]4)[C@@H:70]([CH2:52][OH:126])[O:163]3)[C@@H:82]([OH:140])[C@@H:67]([CH2:49][OH:123])[O:159]2)[C@@H:72]([CH2:54][OH:128])[O:165]1)[C@@H:63](/[CH:44]=[CH:42]/[CH2:40][CH2:38][CH2:36][CH2:34][CH2:32][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:133])[OH:136] |
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