| Properties | Image |
|---|
| MNX_ID | MNXM28047 |
 |
| reference | lipidmapsM:LMSP0601ET04 |
| formula | C99H173N5O47 |
| global charge | 0 |
| mol weight | 2185.461 |
| InChIKey | NXIZBKKPECWFKC-CYJGDTSMSA-N |
| InChI | InChI=1S/C99H173N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(121)104-56(57(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-138-91-80(129)79(128)84(67(50-111)142-91)144-92-81(130)88(74(123)62(45-106)139-92)145-90-72(103-55(6)115)78(127)83(66(49-110)141-90)143-93-82(131)89(75(124)63(46-107)140-93)151-99(96(136)137)43-60(119)71(102-54(5)114)87(150-99)77(126)65(48-109)147-98(95(134)135)42-59(118)70(101-53(4)113)86(149-98)76(125)64(47-108)146-97(94(132)133)41-58(117)69(100-52(3)112)85(148-97)73(122)61(120)44-105/h37,39,56-67,69-93,105-111,116-120,122-131H,7-36,38,40-51H2,1-6H3,(H,100,112)(H,101,113)(H,102,114)(H,103,115)(H,104,121)(H,132,133)(H,134,135)(H,136,137)/b39-37+/t56-,57+,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,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-,97+,98+,99-/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]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)O6)O5)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C99H173N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(121)104-56(57(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-138-91-80(129)79(128)84(67(50-111)142-91)144-92-81(130)88(74(123)62(45-106)139-92)145-90-72(103-55(6)115)78(127)83(66(49-110)141-90)143-93-82(131)89(75(124)63(46-107)140-93)151-99(96(136)137)43-60(119)71(102-54(5)114)87(150-99)77(126)65(48-109)147-98(95(134)135)42-59(118)70(101-53(4)113)86(149-98)76(125)64(47-108)146-97(94(132)133)41-58(117)69(100-52(3)112)85(148-97)73(122)61(120)44-105/h37,39,56-67,69-93,105-111,116-120,122-131H,7-36,38,40-51H2,1-6H3,(H,100,112)(H,101,113)(H,102,114)(H,103,115)(H,104,121)(H,132,133)(H,134,135)(H,136,137)/b39-37+/t56-,57+,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,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-,97+,98+,99-/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:68](=[N:104][C@@H:56]([CH2:51][O:138][C@H:91]1[C@H:80]([OH:129])[C@@H:79]([OH:128])[C@H:84]([O:144][C@H:92]2[C@H:81]([OH:130])[C@@H:88]([O:145][C@H:90]3[C@H:72]([N:103]=[C:55]([CH3:6])[OH:115])[C@@H:78]([OH:127])[C@@H:83]([O:143][C@H:93]4[C@H:82]([OH:131])[C@@H:89]([O:151][C@:99]5([C:96](=[O:136])[OH:137])[CH2:43][C@H:60]([OH:119])[C@@H:71]([N:102]=[C:54]([CH3:5])[OH:114])[C@H:87]([C@@H:77]([C@@H:65]([CH2:48][OH:109])[O:147][C@:98]6([C:95](=[O:134])[OH:135])[CH2:42][C@H:59]([OH:118])[C@@H:70]([N:101]=[C:53]([CH3:4])[OH:113])[C@H:86]([C@@H:76]([C@@H:64]([CH2:47][OH:108])[O:146][C@:97]7([C:94](=[O:132])[OH:133])[CH2:41][C@H:58]([OH:117])[C@@H:69]([N:100]=[C:52]([CH3:3])[OH:112])[C@H:85]([C@@H:73]([C@@H:61]([CH2:44][OH:105])[OH:120])[OH:122])[O:148]7)[OH:125])[O:149]6)[OH:126])[O:150]5)[C@@H:75]([OH:124])[C@@H:63]([CH2:46][OH:107])[O:140]4)[C@@H:66]([CH2:49][OH:110])[O:141]3)[C@@H:74]([OH:123])[C@@H:62]([CH2:45][OH:106])[O:139]2)[C@@H:67]([CH2:50][OH:111])[O:142]1)[C@@H:57](/[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:116])[OH:121] |
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