| Properties | Image |
|---|
| MNX_ID | MNXM26144 |
 |
| reference | lipidmapsM:LMSP0506AH03 |
| formula | C94H167N5O43 |
| global charge | 0 |
| mol weight | 2055.362 |
| InChIKey | RSZTYQFXONQPMJ-OJTWBVOQSA-N |
| InChI | InChI=1S/C94H167N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(112)99-52(53(111)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-127-91-77(123)75(121)83(59(44-105)134-91)139-94-80(126)86(142-93-79(125)85(70(116)57(42-103)132-93)141-90-66(98-51(6)110)84(69(115)56(41-102)131-90)140-89-64(96-49(4)108)73(119)68(114)55(40-101)130-89)71(117)61(136-94)47-128-87-65(97-50(5)109)74(120)81(58(43-104)133-87)138-92-78(124)76(122)82(60(45-106)135-92)137-88-63(95-48(3)107)72(118)67(113)54(39-100)129-88/h35,37,52-61,63-94,100-106,111,113-126H,7-34,36,38-47H2,1-6H3,(H,95,107)(H,96,108)(H,97,109)(H,98,110)(H,99,112)/b37-35+/t52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,63+,64+,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-/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]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)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C94H167N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(112)99-52(53(111)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-127-91-77(123)75(121)83(59(44-105)134-91)139-94-80(126)86(142-93-79(125)85(70(116)57(42-103)132-93)141-90-66(98-51(6)110)84(69(115)56(41-102)131-90)140-89-64(96-49(4)108)73(119)68(114)55(40-101)130-89)71(117)61(136-94)47-128-87-65(97-50(5)109)74(120)81(58(43-104)133-87)138-92-78(124)76(122)82(60(45-106)135-92)137-88-63(95-48(3)107)72(118)67(113)54(39-100)129-88/h35,37,52-61,63-94,100-106,111,113-126H,7-34,36,38-47H2,1-6H3,(H,95,107)(H,96,108)(H,97,109)(H,98,110)(H,99,112)/b37-35+/t52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,63+,64+,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-/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][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:62](=[N:99][C@@H:52]([CH2:46][O:127][C@H:91]1[C@H:77]([OH:123])[C@@H:75]([OH:121])[C@H:83]([O:139][C@H:94]2[C@H:80]([OH:126])[C@@H:86]([O:142][C@@H:93]3[C@H:79]([OH:125])[C@@H:85]([O:141][C@H:90]4[C@H:66]([N:98]=[C:51]([CH3:6])[OH:110])[C@@H:84]([O:140][C@@H:89]5[C@H:64]([N:96]=[C:49]([CH3:4])[OH:108])[C@@H:73]([OH:119])[C@@H:68]([OH:114])[C@@H:55]([CH2:40][OH:101])[O:130]5)[C@@H:69]([OH:115])[C@@H:56]([CH2:41][OH:102])[O:131]4)[C@@H:70]([OH:116])[C@@H:57]([CH2:42][OH:103])[O:132]3)[C@@H:71]([OH:117])[C@@H:61]([CH2:47][O:128][C@H:87]3[C@H:65]([N:97]=[C:50]([CH3:5])[OH:109])[C@@H:74]([OH:120])[C@H:81]([O:138][C@H:92]4[C@H:78]([OH:124])[C@@H:76]([OH:122])[C@@H:82]([O:137][C@H:88]5[C@H:63]([N:95]=[C:48]([CH3:3])[OH:107])[C@@H:72]([OH:118])[C@@H:67]([OH:113])[C@@H:54]([CH2:39][OH:100])[O:129]5)[C@@H:60]([CH2:45][OH:106])[O:135]4)[C@@H:58]([CH2:43][OH:104])[O:133]3)[O:136]2)[C@@H:59]([CH2:44][OH:105])[O:134]1)[C@@H:53](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:111])[OH:112] |
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