| Properties | Image |
|---|
| MNX_ID | MNXM24096 |
 |
| reference | lipidmapsM:LMSP0504BH04 |
| formula | C96H171N5O43 |
| global charge | 0 |
| mol weight | 2083.416 |
| InChIKey | QLNAAOKPZPENRA-KOAQPLAJSA-N |
| InChI | InChI=1S/C96H171N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(114)101-54(55(113)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-129-93-79(125)78(124)83(62(47-108)137-93)139-94-80(126)87(74(120)60(45-106)135-94)143-91-68(100-53(6)112)85(72(118)59(44-105)133-91)141-96-82(128)88(75(121)63(138-96)49-130-89-65(97-50(3)109)76(122)69(115)56(41-102)131-89)144-92-67(99-52(5)111)84(71(117)58(43-104)134-92)140-95-81(127)86(73(119)61(46-107)136-95)142-90-66(98-51(4)110)77(123)70(116)57(42-103)132-90/h37,39,54-63,65-96,102-108,113,115-128H,7-36,38,40-49H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,112)(H,101,114)/b39-37+/t54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,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-/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[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](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)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C96H171N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(114)101-54(55(113)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-129-93-79(125)78(124)83(62(47-108)137-93)139-94-80(126)87(74(120)60(45-106)135-94)143-91-68(100-53(6)112)85(72(118)59(44-105)133-91)141-96-82(128)88(75(121)63(138-96)49-130-89-65(97-50(3)109)76(122)69(115)56(41-102)131-89)144-92-67(99-52(5)111)84(71(117)58(43-104)134-92)140-95-81(127)86(73(119)61(46-107)136-95)142-90-66(98-51(4)110)77(123)70(116)57(42-103)132-90/h37,39,54-63,65-96,102-108,113,115-128H,7-36,38,40-49H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,112)(H,101,114)/b39-37+/t54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,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-/m0/s1 |
 |
| 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:64](=[N:101][C@@H:54]([CH2:48][O:129][C@H:93]1[C@H:79]([OH:125])[C@@H:78]([OH:124])[C@H:83]([O:139][C@H:94]2[C@H:80]([OH:126])[C@@H:87]([O:143][C@H:91]3[C@H:68]([N:100]=[C:53]([CH3:6])[OH:112])[C@@H:85]([O:141][C@H:96]4[C@H:82]([OH:128])[C@@H:88]([O:144][C@H:92]5[C@H:67]([N:99]=[C:52]([CH3:5])[OH:111])[C@@H:84]([O:140][C@H:95]6[C@H:81]([OH:127])[C@@H:86]([O:142][C@@H:90]7[C@H:66]([N:98]=[C:51]([CH3:4])[OH:110])[C@@H:77]([OH:123])[C@@H:70]([OH:116])[C@@H:57]([CH2:42][OH:103])[O:132]7)[C@@H:73]([OH:119])[C@@H:61]([CH2:46][OH:107])[O:136]6)[C@H:71]([OH:117])[C@@H:58]([CH2:43][OH:104])[O:134]5)[C@@H:75]([OH:121])[C@@H:63]([CH2:49][O:130][C@H:89]5[C@H:65]([N:97]=[C:50]([CH3:3])[OH:109])[C@@H:76]([OH:122])[C@H:69]([OH:115])[C@@H:56]([CH2:41][OH:102])[O:131]5)[O:138]4)[C@H:72]([OH:118])[C@@H:59]([CH2:44][OH:105])[O:133]3)[C@@H:74]([OH:120])[C@@H:60]([CH2:45][OH:106])[O:135]2)[C@@H:62]([CH2:47][OH:108])[O:137]1)[C@@H:55](/[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:113])[OH:114] |
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