| Properties | Image |
|---|
| MNX_ID | MNXM28899 |
 |
| reference | lipidmapsM:LMSP0504BA03 |
| formula | C98H174N4O47 |
| global charge | 0 |
| mol weight | 2160.451 |
| InChIKey | MYGNQVXSCDZZTC-JNQHLVACSA-N |
| InChI | InChI=1S/C98H174N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(114)102-52(53(113)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-132-93-80(129)77(126)84(60(45-109)141-93)144-96-81(130)87(71(120)58(43-107)138-96)147-91-64(100-50(5)111)85(69(118)56(41-105)135-91)145-97-82(131)88(72(121)61(142-97)47-133-90-63(99-49(4)110)73(122)83(59(44-108)140-90)143-95-79(128)75(124)67(116)54(39-103)137-95)148-92-65(101-51(6)112)86(70(119)57(42-106)136-92)146-98-89(76(125)68(117)55(40-104)139-98)149-94-78(127)74(123)66(115)48(3)134-94/h35,37,48,52-61,63-98,103-109,113,115-131H,7-34,36,38-47H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b37-35+/t48-,52+,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-,95+,96+,97+,98+/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]6O[C@H](CO)[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](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]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C98H174N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(114)102-52(53(113)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-132-93-80(129)77(126)84(60(45-109)141-93)144-96-81(130)87(71(120)58(43-107)138-96)147-91-64(100-50(5)111)85(69(118)56(41-105)135-91)145-97-82(131)88(72(121)61(142-97)47-133-90-63(99-49(4)110)73(122)83(59(44-108)140-90)143-95-79(128)75(124)67(116)54(39-103)137-95)148-92-65(101-51(6)112)86(70(119)57(42-106)136-92)146-98-89(76(125)68(117)55(40-104)139-98)149-94-78(127)74(123)66(115)48(3)134-94/h35,37,48,52-61,63-98,103-109,113,115-131H,7-34,36,38-47H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b37-35+/t48-,52+,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-,95+,96+,97+,98+/m1/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:102][C@@H:52]([CH2:46][O:132][C@H:93]1[C@H:80]([OH:129])[C@@H:77]([OH:126])[C@H:84]([O:144][C@H:96]2[C@H:81]([OH:130])[C@@H:87]([O:147][C@H:91]3[C@H:64]([N:100]=[C:50]([CH3:5])[OH:111])[C@@H:85]([O:145][C@H:97]4[C@H:82]([OH:131])[C@@H:88]([O:148][C@H:92]5[C@H:65]([N:101]=[C:51]([CH3:6])[OH:112])[C@@H:86]([O:146][C@H:98]6[C@H:89]([O:149][C@@H:94]7[C@@H:78]([OH:127])[C@H:74]([OH:123])[C@H:66]([OH:115])[C@@H:48]([CH3:3])[O:134]7)[C@@H:76]([OH:125])[C@@H:68]([OH:117])[C@@H:55]([CH2:40][OH:104])[O:139]6)[C@H:70]([OH:119])[C@@H:57]([CH2:42][OH:106])[O:136]5)[C@@H:72]([OH:121])[C@@H:61]([CH2:47][O:133][C@H:90]5[C@H:63]([N:99]=[C:49]([CH3:4])[OH:110])[C@@H:73]([OH:122])[C@H:83]([O:143][C@H:95]6[C@H:79]([OH:128])[C@@H:75]([OH:124])[C@@H:67]([OH:116])[C@@H:54]([CH2:39][OH:103])[O:137]6)[C@@H:59]([CH2:44][OH:108])[O:140]5)[O:142]4)[C@H:69]([OH:118])[C@@H:56]([CH2:41][OH:105])[O:135]3)[C@@H:71]([OH:120])[C@@H:58]([CH2:43][OH:107])[O:138]2)[C@@H:60]([CH2:45][OH:109])[O:141]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:113])[OH:114] |
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