| Properties | Image |
|---|
| MNX_ID | MNXM29524 |
 |
| reference | lipidmapsM:LMSP0504BJ02 |
| formula | C104H183N5O52 |
| global charge | 0 |
| mol weight | 2335.591 |
| InChIKey | YVYZNINVMGVHHP-CCBNXXQASA-N |
| InChI | InChI=1S/C104H183N5O52/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-64(123)109-53(54(122)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)46-142-99-83(138)81(136)87(62(45-117)152-99)154-101-84(139)92(76(131)60(43-115)149-101)159-97-68(108-52(7)121)90(74(129)59(42-114)147-97)156-103-86(141)93(160-98-67(107-51(6)120)89(73(128)58(41-113)148-98)155-102-85(140)91(75(130)61(44-116)150-102)158-96-65(105-49(4)118)78(133)70(125)55(38-110)146-96)77(132)63(153-103)47-143-95-66(106-50(5)119)88(72(127)57(40-112)145-95)157-104-94(80(135)71(126)56(39-111)151-104)161-100-82(137)79(134)69(124)48(3)144-100/h34,36,48,53-63,65-104,110-117,122,124-141H,8-33,35,37-47H2,1-7H3,(H,105,118)(H,106,119)(H,107,120)(H,108,121)(H,109,123)/b36-34+/t48-,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-,95-,96-,97+,98+,99-,100-,101+,102+,103+,104+/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]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](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]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C104H183N5O52/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-64(123)109-53(54(122)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)46-142-99-83(138)81(136)87(62(45-117)152-99)154-101-84(139)92(76(131)60(43-115)149-101)159-97-68(108-52(7)121)90(74(129)59(42-114)147-97)156-103-86(141)93(160-98-67(107-51(6)120)89(73(128)58(41-113)148-98)155-102-85(140)91(75(130)61(44-116)150-102)158-96-65(105-49(4)118)78(133)70(125)55(38-110)146-96)77(132)63(153-103)47-143-95-66(106-50(5)119)88(72(127)57(40-112)145-95)157-104-94(80(135)71(126)56(39-111)151-104)161-100-82(137)79(134)69(124)48(3)144-100/h34,36,48,53-63,65-104,110-117,122,124-141H,8-33,35,37-47H2,1-7H3,(H,105,118)(H,106,119)(H,107,120)(H,108,121)(H,109,123)/b36-34+/t48-,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-,95-,96-,97+,98+,99-,100-,101+,102+,103+,104+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][C:64](=[N:109][C@@H:53]([CH2:46][O:142][C@H:99]1[C@H:83]([OH:138])[C@@H:81]([OH:136])[C@H:87]([O:154][C@H:101]2[C@H:84]([OH:139])[C@@H:92]([O:159][C@H:97]3[C@H:68]([N:108]=[C:52]([CH3:7])[OH:121])[C@@H:90]([O:156][C@H:103]4[C@H:86]([OH:141])[C@@H:93]([O:160][C@H:98]5[C@H:67]([N:107]=[C:51]([CH3:6])[OH:120])[C@@H:89]([O:155][C@H:102]6[C@H:85]([OH:140])[C@@H:91]([O:158][C@@H:96]7[C@H:65]([N:105]=[C:49]([CH3:4])[OH:118])[C@@H:78]([OH:133])[C@@H:70]([OH:125])[C@@H:55]([CH2:38][OH:110])[O:146]7)[C@@H:75]([OH:130])[C@@H:61]([CH2:44][OH:116])[O:150]6)[C@H:73]([OH:128])[C@@H:58]([CH2:41][OH:113])[O:148]5)[C@@H:77]([OH:132])[C@@H:63]([CH2:47][O:143][C@H:95]5[C@H:66]([N:106]=[C:50]([CH3:5])[OH:119])[C@@H:88]([O:157][C@H:104]6[C@H:94]([O:161][C@@H:100]7[C@@H:82]([OH:137])[C@H:79]([OH:134])[C@H:69]([OH:124])[C@@H:48]([CH3:3])[O:144]7)[C@@H:80]([OH:135])[C@@H:71]([OH:126])[C@@H:56]([CH2:39][OH:111])[O:151]6)[C@H:72]([OH:127])[C@@H:57]([CH2:40][OH:112])[O:145]5)[O:153]4)[C@H:74]([OH:129])[C@@H:59]([CH2:42][OH:114])[O:147]3)[C@@H:76]([OH:131])[C@@H:60]([CH2:43][OH:115])[O:149]2)[C@@H:62]([CH2:45][OH:117])[O:152]1)[C@@H:54](/[CH:36]=[CH:34]/[CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:122])[OH:123] |
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