| Properties | Image |
|---|
| MNX_ID | MNXM25312 |
 |
| reference | lipidmapsM:LMSP0505AX01 |
| formula | C100H176N4O51 |
| global charge | 0 |
| mol weight | 2250.485 |
| InChIKey | UBSSGUDBPMDOCP-IVMRPGONSA-N |
| InChI | InChI=1S/C100H176N4O51/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(116)50(104-60(117)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)44-136-94-79(133)76(130)84(59(43-112)146-94)148-98-81(135)87(69(123)55(39-108)141-98)152-91-61(101-47(5)113)71(125)82(57(41-110)144-91)147-97-80(134)86(68(122)54(38-107)140-97)151-92-62(102-48(6)114)72(126)83(58(42-111)145-92)149-100-90(155-96-78(132)74(128)65(119)46(4)138-96)88(70(124)56(40-109)143-100)153-93-63(103-49(7)115)85(67(121)53(37-106)139-93)150-99-89(75(129)66(120)52(36-105)142-99)154-95-77(131)73(127)64(118)45(3)137-95/h32,34,45-46,50-59,61-100,105-112,116,118-135H,8-31,33,35-44H2,1-7H3,(H,101,113)(H,102,114)(H,103,115)(H,104,117)/b34-32+/t45-,46-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,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]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]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[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](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C100H176N4O51/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(116)50(104-60(117)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)44-136-94-79(133)76(130)84(59(43-112)146-94)148-98-81(135)87(69(123)55(39-108)141-98)152-91-61(101-47(5)113)71(125)82(57(41-110)144-91)147-97-80(134)86(68(122)54(38-107)140-97)151-92-62(102-48(6)114)72(126)83(58(42-111)145-92)149-100-90(155-96-78(132)74(128)65(119)46(4)138-96)88(70(124)56(40-109)143-100)153-93-63(103-49(7)115)85(67(121)53(37-106)139-93)150-99-89(75(129)66(120)52(36-105)142-99)154-95-77(131)73(127)64(118)45(3)137-95/h32,34,45-46,50-59,61-100,105-112,116,118-135H,8-31,33,35-44H2,1-7H3,(H,101,113)(H,102,114)(H,103,115)(H,104,117)/b34-32+/t45-,46-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,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][CH2:24][CH2:26][CH2:28][CH2:30]/[CH:32]=[CH:34]/[C@H:51]([C@H:50]([CH2:44][O:136][C@H:94]1[C@H:79]([OH:133])[C@@H:76]([OH:130])[C@H:84]([O:148][C@H:98]2[C@H:81]([OH:135])[C@@H:87]([O:152][C@H:91]3[C@H:61]([N:101]=[C:47]([CH3:5])[OH:113])[C@@H:71]([OH:125])[C@H:82]([O:147][C@H:97]4[C@H:80]([OH:134])[C@@H:86]([O:151][C@H:92]5[C@H:62]([N:102]=[C:48]([CH3:6])[OH:114])[C@@H:72]([OH:126])[C@H:83]([O:149][C@H:100]6[C@H:90]([O:155][C@@H:96]7[C@@H:78]([OH:132])[C@H:74]([OH:128])[C@H:65]([OH:119])[C@@H:46]([CH3:4])[O:138]7)[C@@H:88]([O:153][C@@H:93]7[C@H:63]([N:103]=[C:49]([CH3:7])[OH:115])[C@@H:85]([O:150][C@H:99]8[C@H:89]([O:154][C@@H:95]9[C@@H:77]([OH:131])[C@H:73]([OH:127])[C@H:64]([OH:118])[C@@H:45]([CH3:3])[O:137]9)[C@@H:75]([OH:129])[C@@H:66]([OH:120])[C@@H:52]([CH2:36][OH:105])[O:142]8)[C@@H:67]([OH:121])[C@@H:53]([CH2:37][OH:106])[O:139]7)[C@@H:70]([OH:124])[C@@H:56]([CH2:40][OH:109])[O:143]6)[C@@H:58]([CH2:42][OH:111])[O:145]5)[C@@H:68]([OH:122])[C@@H:54]([CH2:38][OH:107])[O:140]4)[C@@H:57]([CH2:41][OH:110])[O:144]3)[C@@H:69]([OH:123])[C@@H:55]([CH2:39][OH:108])[O:141]2)[C@@H:59]([CH2:43][OH:112])[O:146]1)[N:104]=[C:60]([CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:117])[OH:116] |
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