| Properties | Image |
|---|
| MNX_ID | MNXM26481 |
 |
| reference | lipidmapsM:LMSP0601FL03 |
| formula | C123H214N6O65 |
| global charge | 0 |
| mol weight | 2817.042 |
| InChIKey | PVJLWHLJMPCWAP-VWIWAZGXSA-N |
| InChI | InChI=1S/C123H214N6O65/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-74(149)129-60(61(146)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)53-171-115-93(163)91(161)102(72(51-139)182-115)186-119-95(165)107(83(153)65(44-132)175-119)190-112-77(126-57(6)143)87(157)99(69(48-136)179-112)183-117-94(164)106(82(152)64(43-131)173-117)189-111-76(125-56(5)142)88(158)100(70(49-137)178-111)184-118-96(166)109(85(155)66(45-133)174-118)192-114-79(128-59(8)145)105(188-116-92(162)90(160)80(150)54(3)172-116)103(73(52-140)181-114)187-120-97(167)108(84(154)67(46-134)176-120)191-113-78(127-58(7)144)89(159)101(71(50-138)180-113)185-121-98(168)110(86(156)68(47-135)177-121)194-123(122(169)170)41-62(147)75(124-55(4)141)104(193-123)81(151)63(148)42-130/h37,39,54,60-73,75-121,130-140,146-148,150-168H,9-36,38,40-53H2,1-8H3,(H,124,141)(H,125,142)(H,126,143)(H,127,144)(H,128,145)(H,129,149)(H,169,170)/b39-37+/t54-,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,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-,105-,106+,107+,108+,109+,110+,111+,112+,113+,114+,115-,116-,117+,118+,119+,120+,121+,123+/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]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@]%11(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O%11)[C@H]%10O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O)[C@H](O[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](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)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C123H214N6O65/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-74(149)129-60(61(146)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)53-171-115-93(163)91(161)102(72(51-139)182-115)186-119-95(165)107(83(153)65(44-132)175-119)190-112-77(126-57(6)143)87(157)99(69(48-136)179-112)183-117-94(164)106(82(152)64(43-131)173-117)189-111-76(125-56(5)142)88(158)100(70(49-137)178-111)184-118-96(166)109(85(155)66(45-133)174-118)192-114-79(128-59(8)145)105(188-116-92(162)90(160)80(150)54(3)172-116)103(73(52-140)181-114)187-120-97(167)108(84(154)67(46-134)176-120)191-113-78(127-58(7)144)89(159)101(71(50-138)180-113)185-121-98(168)110(86(156)68(47-135)177-121)194-123(122(169)170)41-62(147)75(124-55(4)141)104(193-123)81(151)63(148)42-130/h37,39,54,60-73,75-121,130-140,146-148,150-168H,9-36,38,40-53H2,1-8H3,(H,124,141)(H,125,142)(H,126,143)(H,127,144)(H,128,145)(H,129,149)(H,169,170)/b39-37+/t54-,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,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-,105-,106+,107+,108+,109+,110+,111+,112+,113+,114+,115-,116-,117+,118+,119+,120+,121+,123+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:24][CH2:25][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][C:74](=[N:129][C@@H:60]([CH2:53][O:171][C@H:115]1[C@H:93]([OH:163])[C@@H:91]([OH:161])[C@H:102]([O:186][C@H:119]2[C@H:95]([OH:165])[C@@H:107]([O:190][C@H:112]3[C@H:77]([N:126]=[C:57]([CH3:6])[OH:143])[C@@H:87]([OH:157])[C@H:99]([O:183][C@H:117]4[C@H:94]([OH:164])[C@@H:106]([O:189][C@H:111]5[C@H:76]([N:125]=[C:56]([CH3:5])[OH:142])[C@@H:88]([OH:158])[C@H:100]([O:184][C@H:118]6[C@H:96]([OH:166])[C@@H:109]([O:192][C@H:114]7[C@H:79]([N:128]=[C:59]([CH3:8])[OH:145])[C@@H:105]([O:188][C@@H:116]8[C@@H:92]([OH:162])[C@H:90]([OH:160])[C@H:80]([OH:150])[C@@H:54]([CH3:3])[O:172]8)[C@H:103]([O:187][C@H:120]8[C@H:97]([OH:167])[C@@H:108]([O:191][C@H:113]9[C@H:78]([N:127]=[C:58]([CH3:7])[OH:144])[C@@H:89]([OH:159])[C@H:101]([O:185][C@H:121]%10[C@H:98]([OH:168])[C@@H:110]([O:194][C@:123]%11([C:122](=[O:169])[OH:170])[CH2:41][C@H:62]([OH:147])[C@@H:75]([N:124]=[C:55]([CH3:4])[OH:141])[C@H:104]([C@@H:81]([C@@H:63]([CH2:42][OH:130])[OH:148])[OH:151])[O:193]%11)[C@@H:86]([OH:156])[C@@H:68]([CH2:47][OH:135])[O:177]%10)[C@@H:71]([CH2:50][OH:138])[O:180]9)[C@@H:84]([OH:154])[C@@H:67]([CH2:46][OH:134])[O:176]8)[C@@H:73]([CH2:52][OH:140])[O:181]7)[C@@H:85]([OH:155])[C@@H:66]([CH2:45][OH:133])[O:174]6)[C@@H:70]([CH2:49][OH:137])[O:178]5)[C@@H:82]([OH:152])[C@@H:64]([CH2:43][OH:131])[O:173]4)[C@@H:69]([CH2:48][OH:136])[O:179]3)[C@@H:83]([OH:153])[C@@H:65]([CH2:44][OH:132])[O:175]2)[C@@H:72]([CH2:51][OH:139])[O:182]1)[C@@H:61](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH3:2])[OH:146])[OH:149] |
|