| Properties | Image |
|---|
| MNX_ID | MNXM25524 |
 |
| reference | lipidmapsM:LMSP0506AH07 |
| formula | C98H173N5O43 |
| global charge | 0 |
| mol weight | 2109.454 |
| InChIKey | UPSOHKGTDRPJJE-NSMHIFJCSA-N |
| InChI | InChI=1S/C98H173N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(116)103-56(57(115)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-131-95-81(127)79(125)87(63(48-109)138-95)143-98-84(130)90(146-97-83(129)89(74(120)61(46-107)136-97)145-94-70(102-55(6)114)88(73(119)60(45-106)135-94)144-93-68(100-53(4)112)77(123)72(118)59(44-105)134-93)75(121)65(140-98)51-132-91-69(101-54(5)113)78(124)85(62(47-108)137-91)142-96-82(128)80(126)86(64(49-110)139-96)141-92-67(99-52(3)111)76(122)71(117)58(43-104)133-92/h21-22,39,41,56-65,67-98,104-110,115,117-130H,7-20,23-38,40,42-51H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,114)(H,103,116)/b22-21-,41-39+/t56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,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-,97+,98-/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[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](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C98H173N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(116)103-56(57(115)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-131-95-81(127)79(125)87(63(48-109)138-95)143-98-84(130)90(146-97-83(129)89(74(120)61(46-107)136-97)145-94-70(102-55(6)114)88(73(119)60(45-106)135-94)144-93-68(100-53(4)112)77(123)72(118)59(44-105)134-93)75(121)65(140-98)51-132-91-69(101-54(5)113)78(124)85(62(47-108)137-91)142-96-82(128)80(126)86(64(49-110)139-96)141-92-67(99-52(3)111)76(122)71(117)58(43-104)133-92/h21-22,39,41,56-65,67-98,104-110,115,117-130H,7-20,23-38,40,42-51H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,114)(H,103,116)/b22-21-,41-39+/t56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,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-,97+,98-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19]/[CH:21]=[CH:22]\[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:66](=[N:103][C@@H:56]([CH2:50][O:131][C@H:95]1[C@H:81]([OH:127])[C@@H:79]([OH:125])[C@H:87]([O:143][C@H:98]2[C@H:84]([OH:130])[C@@H:90]([O:146][C@@H:97]3[C@H:83]([OH:129])[C@@H:89]([O:145][C@H:94]4[C@H:70]([N:102]=[C:55]([CH3:6])[OH:114])[C@@H:88]([O:144][C@@H:93]5[C@H:68]([N:100]=[C:53]([CH3:4])[OH:112])[C@@H:77]([OH:123])[C@@H:72]([OH:118])[C@@H:59]([CH2:44][OH:105])[O:134]5)[C@@H:73]([OH:119])[C@@H:60]([CH2:45][OH:106])[O:135]4)[C@@H:74]([OH:120])[C@@H:61]([CH2:46][OH:107])[O:136]3)[C@@H:75]([OH:121])[C@@H:65]([CH2:51][O:132][C@H:91]3[C@H:69]([N:101]=[C:54]([CH3:5])[OH:113])[C@@H:78]([OH:124])[C@H:85]([O:142][C@H:96]4[C@H:82]([OH:128])[C@@H:80]([OH:126])[C@@H:86]([O:141][C@H:92]5[C@H:67]([N:99]=[C:52]([CH3:3])[OH:111])[C@@H:76]([OH:122])[C@@H:71]([OH:117])[C@@H:58]([CH2:43][OH:104])[O:133]5)[C@@H:64]([CH2:49][OH:110])[O:139]4)[C@@H:62]([CH2:47][OH:108])[O:137]3)[O:140]2)[C@@H:63]([CH2:48][OH:109])[O:138]1)[C@@H:57](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:115])[OH:116] |
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