| Properties | Image |
|---|
| MNX_ID | MNXM26858 |
 |
| reference | lipidmapsM:LMSP0505BA07 |
| formula | C100H177N3O45 |
| global charge | 0 |
| mol weight | 2141.492 |
| InChIKey | CWUWBCCOXIWJMI-LBZZAAISSA-N |
| InChI | InChI=1S/C100H177N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(113)103-56(57(112)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)50-131-94-81(128)77(124)84(61(47-107)140-94)141-98-82(129)89(71(118)59(45-105)135-98)146-92-65(101-54(6)110)87(144-95-78(125)73(120)67(114)51(3)132-95)85(62(48-108)138-92)142-99-83(130)90(72(119)60(46-106)136-99)147-93-66(102-55(7)111)88(145-96-79(126)74(121)68(115)52(4)133-96)86(63(49-109)139-93)143-100-91(76(123)70(117)58(44-104)137-100)148-97-80(127)75(122)69(116)53(5)134-97/h22-23,40,42,51-53,56-63,65-100,104-109,112,114-130H,8-21,24-39,41,43-50H2,1-7H3,(H,101,110)(H,102,111)(H,103,113)/b23-22-,42-40+/t51-,52-,53-,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-,97-,98+,99+,100+/m1/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](O)[C@H](O[C@@H]3O[C@H](CO)[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]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](O[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](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C100H177N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(113)103-56(57(112)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)50-131-94-81(128)77(124)84(61(47-107)140-94)141-98-82(129)89(71(118)59(45-105)135-98)146-92-65(101-54(6)110)87(144-95-78(125)73(120)67(114)51(3)132-95)85(62(48-108)138-92)142-99-83(130)90(72(119)60(46-106)136-99)147-93-66(102-55(7)111)88(145-96-79(126)74(121)68(115)52(4)133-96)86(63(49-109)139-93)143-100-91(76(123)70(117)58(44-104)137-100)148-97-80(127)75(122)69(116)53(5)134-97/h22-23,40,42,51-53,56-63,65-100,104-109,112,114-130H,8-21,24-39,41,43-50H2,1-7H3,(H,101,110)(H,102,111)(H,103,113)/b23-22-,42-40+/t51-,52-,53-,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-,97-,98+,99+,100+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20]/[CH:22]=[CH:23]\[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:64](=[N:103][C@@H:56]([CH2:50][O:131][C@H:94]1[C@H:81]([OH:128])[C@@H:77]([OH:124])[C@H:84]([O:141][C@H:98]2[C@H:82]([OH:129])[C@@H:89]([O:146][C@H:92]3[C@H:65]([N:101]=[C:54]([CH3:6])[OH:110])[C@@H:87]([O:144][C@@H:95]4[C@@H:78]([OH:125])[C@H:73]([OH:120])[C@H:67]([OH:114])[C@@H:51]([CH3:3])[O:132]4)[C@H:85]([O:142][C@H:99]4[C@H:83]([OH:130])[C@@H:90]([O:147][C@H:93]5[C@H:66]([N:102]=[C:55]([CH3:7])[OH:111])[C@@H:88]([O:145][C@@H:96]6[C@@H:79]([OH:126])[C@H:74]([OH:121])[C@H:68]([OH:115])[C@@H:52]([CH3:4])[O:133]6)[C@H:86]([O:143][C@H:100]6[C@H:91]([O:148][C@@H:97]7[C@@H:80]([OH:127])[C@H:75]([OH:122])[C@H:69]([OH:116])[C@@H:53]([CH3:5])[O:134]7)[C@@H:76]([OH:123])[C@@H:70]([OH:117])[C@@H:58]([CH2:44][OH:104])[O:137]6)[C@@H:63]([CH2:49][OH:109])[O:139]5)[C@@H:72]([OH:119])[C@@H:60]([CH2:46][OH:106])[O:136]4)[C@@H:62]([CH2:48][OH:108])[O:138]3)[C@@H:71]([OH:118])[C@@H:59]([CH2:45][OH:105])[O:135]2)[C@@H:61]([CH2:47][OH:107])[O:140]1)[C@@H:57](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:112])[OH:113] |
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