| Properties | Image |
|---|
| MNX_ID | MNXM23252 |
 |
| reference | lipidmapsM:LMSP0504BL02 |
| formula | C112H196N6O57 |
| global charge | 0 |
| mol weight | 2538.785 |
| InChIKey | WEULEDBYAQKZNS-BDZUQEEBSA-N |
| InChI | InChI=1S/C112H196N6O57/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-68(134)118-56(57(133)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)48-154-107-89(150)87(148)93(66(47-127)165-107)167-109-90(151)98(81(142)63(44-124)162-109)172-105-73(117-55(8)132)96(79(140)62(43-123)160-105)169-111-92(153)99(173-106-72(116-54(7)131)95(78(139)61(42-122)161-106)168-110-91(152)97(80(141)64(45-125)163-110)171-103-69(113-51(4)128)84(145)75(136)58(39-119)158-103)83(144)67(166-111)49-155-102-71(115-53(6)130)94(77(138)60(41-121)157-102)170-112-101(175-108-88(149)86(147)74(135)50(3)156-108)100(82(143)65(46-126)164-112)174-104-70(114-52(5)129)85(146)76(137)59(40-120)159-104/h35,37,50,56-67,69-112,119-127,133,135-153H,9-34,36,38-49H2,1-8H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,134)/b37-35+/t50-,56+,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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[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]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[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]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C112H196N6O57/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-68(134)118-56(57(133)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)48-154-107-89(150)87(148)93(66(47-127)165-107)167-109-90(151)98(81(142)63(44-124)162-109)172-105-73(117-55(8)132)96(79(140)62(43-123)160-105)169-111-92(153)99(173-106-72(116-54(7)131)95(78(139)61(42-122)161-106)168-110-91(152)97(80(141)64(45-125)163-110)171-103-69(113-51(4)128)84(145)75(136)58(39-119)158-103)83(144)67(166-111)49-155-102-71(115-53(6)130)94(77(138)60(41-121)157-102)170-112-101(175-108-88(149)86(147)74(135)50(3)156-108)100(82(143)65(46-126)164-112)174-104-70(114-52(5)129)85(146)76(137)59(40-120)159-104/h35,37,50,56-67,69-112,119-127,133,135-153H,9-34,36,38-49H2,1-8H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,134)/b37-35+/t50-,56+,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 |
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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][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:68](=[N:118][C@@H:56]([CH2:48][O:154][C@H:107]1[C@H:89]([OH:150])[C@@H:87]([OH:148])[C@H:93]([O:167][C@H:109]2[C@H:90]([OH:151])[C@@H:98]([O:172][C@H:105]3[C@H:73]([N:117]=[C:55]([CH3:8])[OH:132])[C@@H:96]([O:169][C@H:111]4[C@H:92]([OH:153])[C@@H:99]([O:173][C@H:106]5[C@H:72]([N:116]=[C:54]([CH3:7])[OH:131])[C@@H:95]([O:168][C@H:110]6[C@H:91]([OH:152])[C@@H:97]([O:171][C@@H:103]7[C@H:69]([N:113]=[C:51]([CH3:4])[OH:128])[C@@H:84]([OH:145])[C@@H:75]([OH:136])[C@@H:58]([CH2:39][OH:119])[O:158]7)[C@@H:80]([OH:141])[C@@H:64]([CH2:45][OH:125])[O:163]6)[C@H:78]([OH:139])[C@@H:61]([CH2:42][OH:122])[O:161]5)[C@@H:83]([OH:144])[C@@H:67]([CH2:49][O:155][C@H:102]5[C@H:71]([N:115]=[C:53]([CH3:6])[OH:130])[C@@H:94]([O:170][C@H:112]6[C@H:101]([O:175][C@@H:108]7[C@@H:88]([OH:149])[C@H:86]([OH:147])[C@H:74]([OH:135])[C@@H:50]([CH3:3])[O:156]7)[C@@H:100]([O:174][C@@H:104]7[C@H:70]([N:114]=[C:52]([CH3:5])[OH:129])[C@@H:85]([OH:146])[C@@H:76]([OH:137])[C@@H:59]([CH2:40][OH:120])[O:159]7)[C@@H:82]([OH:143])[C@@H:65]([CH2:46][OH:126])[O:164]6)[C@H:77]([OH:138])[C@@H:60]([CH2:41][OH:121])[O:157]5)[O:166]4)[C@H:79]([OH:140])[C@@H:62]([CH2:43][OH:123])[O:160]3)[C@@H:81]([OH:142])[C@@H:63]([CH2:44][OH:124])[O:162]2)[C@@H:66]([CH2:47][OH:127])[O:165]1)[C@@H:57](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH3:2])[OH:133])[OH:134] |
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