| Properties | Image |
|---|
| MNX_ID | MNXM27307 |
 |
| reference | lipidmapsM:LMSP0601CM03 |
| formula | C98H172N4O48 |
| global charge | 0 |
| mol weight | 2174.434 |
| InChIKey | VMDKUVSNXLIPHA-BLYWTIMOSA-N |
| InChI | InChI=1S/C98H172N4O48/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-64(117)102-53(54(113)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)48-135-90-79(129)76(126)81(62(46-108)140-90)142-93-80(130)87(150-98(96(133)134)40-56(115)66(100-51(5)111)85(149-98)73(123)61(45-107)147-97(95(131)132)39-55(114)65(99-50(4)110)84(148-97)69(119)57(116)41-103)82(63(47-109)141-93)143-89-67(101-52(6)112)83(71(121)59(43-105)137-89)144-94-88(146-91-77(127)74(124)68(118)49(3)136-91)86(72(122)60(44-106)139-94)145-92-78(128)75(125)70(120)58(42-104)138-92/h35,37,49,53-63,65-94,103-109,113-116,118-130H,7-34,36,38-48H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,117)(H,131,132)(H,133,134)/b37-35+/t49-,53-,54+,55-,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-,97+,98-/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]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]5O)[C@H]4O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C98H172N4O48/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-64(117)102-53(54(113)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)48-135-90-79(129)76(126)81(62(46-108)140-90)142-93-80(130)87(150-98(96(133)134)40-56(115)66(100-51(5)111)85(149-98)73(123)61(45-107)147-97(95(131)132)39-55(114)65(99-50(4)110)84(148-97)69(119)57(116)41-103)82(63(47-109)141-93)143-89-67(101-52(6)112)83(71(121)59(43-105)137-89)144-94-88(146-91-77(127)74(124)68(118)49(3)136-91)86(72(122)60(44-106)139-94)145-92-78(128)75(125)70(120)58(42-104)138-92/h35,37,49,53-63,65-94,103-109,113-116,118-130H,7-34,36,38-48H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,117)(H,131,132)(H,133,134)/b37-35+/t49-,53-,54+,55-,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-,97+,98-/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:64](=[N:102][C@@H:53]([CH2:48][O:135][C@H:90]1[C@H:79]([OH:129])[C@@H:76]([OH:126])[C@H:81]([O:142][C@H:93]2[C@H:80]([OH:130])[C@@H:87]([O:150][C@:98]3([C:96](=[O:133])[OH:134])[CH2:40][C@H:56]([OH:115])[C@@H:66]([N:100]=[C:51]([CH3:5])[OH:111])[C@H:85]([C@@H:73]([C@@H:61]([CH2:45][OH:107])[O:147][C@:97]4([C:95](=[O:131])[OH:132])[CH2:39][C@H:55]([OH:114])[C@@H:65]([N:99]=[C:50]([CH3:4])[OH:110])[C@H:84]([C@@H:69]([C@@H:57]([CH2:41][OH:103])[OH:116])[OH:119])[O:148]4)[OH:123])[O:149]3)[C@@H:82]([O:143][C@H:89]3[C@H:67]([N:101]=[C:52]([CH3:6])[OH:112])[C@@H:83]([O:144][C@H:94]4[C@H:88]([O:146][C@@H:91]5[C@@H:77]([OH:127])[C@H:74]([OH:124])[C@H:68]([OH:118])[C@H:49]([CH3:3])[O:136]5)[C@@H:86]([O:145][C@H:92]5[C@H:78]([OH:128])[C@@H:75]([OH:125])[C@@H:70]([OH:120])[C@@H:58]([CH2:42][OH:104])[O:138]5)[C@@H:72]([OH:122])[C@@H:60]([CH2:44][OH:106])[O:139]4)[C@@H:71]([OH:121])[C@@H:59]([CH2:43][OH:105])[O:137]3)[C@@H:63]([CH2:47][OH:109])[O:141]2)[C@@H:62]([CH2:46][OH:108])[O:140]1)[C@@H:54](/[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:117] |
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