| Properties | Image |
|---|
| MNX_ID | MNXM27024 |
 |
| reference | lipidmapsM:LMSP0504BF03 |
| formula | C100H177N5O47 |
| global charge | 0 |
| mol weight | 2201.504 |
| InChIKey | BOKXQJZKXXVGJG-JBTBKVLDSA-N |
| InChI | InChI=1S/C100H177N5O47/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-64(118)105-54(55(117)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)47-135-96-82(132)80(130)85(62(46-112)144-96)146-98-83(133)88(74(124)60(44-110)142-98)149-94-67(103-52(6)115)86(72(122)58(42-108)140-94)147-99-84(134)89(76(126)63(145-99)48-136-92-65(101-50(4)113)77(127)70(120)56(40-106)138-92)150-95-68(104-53(7)116)87(73(123)59(43-109)141-95)148-100-91(152-97-81(131)79(129)69(119)49(3)137-97)90(75(125)61(45-111)143-100)151-93-66(102-51(5)114)78(128)71(121)57(41-107)139-93/h36,38,49,54-63,65-100,106-112,117,119-134H,8-35,37,39-48H2,1-7H3,(H,101,113)(H,102,114)(H,103,115)(H,104,116)(H,105,118)/b38-36+/t49-,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+,95+,96-,97-,98+,99+,100+/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](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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=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/C100H177N5O47/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-64(118)105-54(55(117)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)47-135-96-82(132)80(130)85(62(46-112)144-96)146-98-83(133)88(74(124)60(44-110)142-98)149-94-67(103-52(6)115)86(72(122)58(42-108)140-94)147-99-84(134)89(76(126)63(145-99)48-136-92-65(101-50(4)113)77(127)70(120)56(40-106)138-92)150-95-68(104-53(7)116)87(73(123)59(43-109)141-95)148-100-91(152-97-81(131)79(129)69(119)49(3)137-97)90(75(125)61(45-111)143-100)151-93-66(102-51(5)114)78(128)71(121)57(41-107)139-93/h36,38,49,54-63,65-100,106-112,117,119-134H,8-35,37,39-48H2,1-7H3,(H,101,113)(H,102,114)(H,103,115)(H,104,116)(H,105,118)/b38-36+/t49-,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+,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][CH2:22][CH2:23][CH2:24][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:64](=[N:105][C@@H:54]([CH2:47][O:135][C@H:96]1[C@H:82]([OH:132])[C@@H:80]([OH:130])[C@H:85]([O:146][C@H:98]2[C@H:83]([OH:133])[C@@H:88]([O:149][C@H:94]3[C@H:67]([N:103]=[C:52]([CH3:6])[OH:115])[C@@H:86]([O:147][C@H:99]4[C@H:84]([OH:134])[C@@H:89]([O:150][C@H:95]5[C@H:68]([N:104]=[C:53]([CH3:7])[OH:116])[C@@H:87]([O:148][C@H:100]6[C@H:91]([O:152][C@@H:97]7[C@@H:81]([OH:131])[C@H:79]([OH:129])[C@H:69]([OH:119])[C@@H:49]([CH3:3])[O:137]7)[C@@H:90]([O:151][C@@H:93]7[C@H:66]([N:102]=[C:51]([CH3:5])[OH:114])[C@@H:78]([OH:128])[C@@H:71]([OH:121])[C@@H:57]([CH2:41][OH:107])[O:139]7)[C@@H:75]([OH:125])[C@@H:61]([CH2:45][OH:111])[O:143]6)[C@H:73]([OH:123])[C@@H:59]([CH2:43][OH:109])[O:141]5)[C@@H:76]([OH:126])[C@@H:63]([CH2:48][O:136][C@H:92]5[C@H:65]([N:101]=[C:50]([CH3:4])[OH:113])[C@@H:77]([OH:127])[C@H:70]([OH:120])[C@@H:56]([CH2:40][OH:106])[O:138]5)[O:145]4)[C@H:72]([OH:122])[C@@H:58]([CH2:42][OH:108])[O:140]3)[C@@H:74]([OH:124])[C@@H:60]([CH2:44][OH:110])[O:142]2)[C@@H:62]([CH2:46][OH:112])[O:144]1)[C@@H:55](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:117])[OH:118] |
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