| Properties | Image |
|---|
| MNX_ID | MNXM26992 |
 |
| reference | lipidmapsM:LMSP0601GA06 |
| formula | C123H216N6O60 |
| global charge | 0 |
| mol weight | 2739.063 |
| InChIKey | XDMJPQOTAHVNOL-ILSHOVGJSA-N |
| InChI | InChI=1S/C123H216N6O60/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-78(147)129-65(66(144)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)57-168-116-98(162)96(160)105(76(56-138)178-116)182-118-99(163)107(87(151)70(50-132)172-118)184-114-82(127-63(7)142)93(157)102(74(54-136)176-114)180-119-100(164)108(185-115-83(128-64(8)143)94(158)103(75(55-137)177-115)181-120-101(165)109(88(152)71(51-133)173-120)189-123(122(166)167)47-67(145)79(124-60(4)139)106(188-123)85(149)68(146)48-130)90(154)77(179-119)58-169-112-81(126-62(6)141)92(156)104(73(53-135)175-112)183-121-111(187-117-97(161)95(159)84(148)59(3)170-117)110(89(153)72(52-134)174-121)186-113-80(125-61(5)140)91(155)86(150)69(49-131)171-113/h43,45,59,65-77,79-121,130-138,144-146,148-165H,9-42,44,46-58H2,1-8H3,(H,124,139)(H,125,140)(H,126,141)(H,127,142)(H,128,143)(H,129,147)(H,166,167)/b45-43+/t59-,65+,66-,67+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,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]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]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](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@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[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)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C123H216N6O60/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-78(147)129-65(66(144)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)57-168-116-98(162)96(160)105(76(56-138)178-116)182-118-99(163)107(87(151)70(50-132)172-118)184-114-82(127-63(7)142)93(157)102(74(54-136)176-114)180-119-100(164)108(185-115-83(128-64(8)143)94(158)103(75(55-137)177-115)181-120-101(165)109(88(152)71(51-133)173-120)189-123(122(166)167)47-67(145)79(124-60(4)139)106(188-123)85(149)68(146)48-130)90(154)77(179-119)58-169-112-81(126-62(6)141)92(156)104(73(53-135)175-112)183-121-111(187-117-97(161)95(159)84(148)59(3)170-117)110(89(153)72(52-134)174-121)186-113-80(125-61(5)140)91(155)86(150)69(49-131)171-113/h43,45,59,65-77,79-121,130-138,144-146,148-165H,9-42,44,46-58H2,1-8H3,(H,124,139)(H,125,140)(H,126,141)(H,127,142)(H,128,143)(H,129,147)(H,166,167)/b45-43+/t59-,65+,66-,67+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,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][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][CH2:44][CH2:46][C:78](=[N:129][C@@H:65]([CH2:57][O:168][C@H:116]1[C@H:98]([OH:162])[C@@H:96]([OH:160])[C@H:105]([O:182][C@H:118]2[C@H:99]([OH:163])[C@@H:107]([O:184][C@H:114]3[C@H:82]([N:127]=[C:63]([CH3:7])[OH:142])[C@@H:93]([OH:157])[C@H:102]([O:180][C@H:119]4[C@H:100]([OH:164])[C@@H:108]([O:185][C@H:115]5[C@H:83]([N:128]=[C:64]([CH3:8])[OH:143])[C@@H:94]([OH:158])[C@H:103]([O:181][C@H:120]6[C@H:101]([OH:165])[C@@H:109]([O:189][C@:123]7([C:122](=[O:166])[OH:167])[CH2:47][C@H:67]([OH:145])[C@@H:79]([N:124]=[C:60]([CH3:4])[OH:139])[C@H:106]([C@@H:85]([C@@H:68]([CH2:48][OH:130])[OH:146])[OH:149])[O:188]7)[C@@H:88]([OH:152])[C@@H:71]([CH2:51][OH:133])[O:173]6)[C@@H:75]([CH2:55][OH:137])[O:177]5)[C@@H:90]([OH:154])[C@@H:77]([CH2:58][O:169][C@H:112]5[C@H:81]([N:126]=[C:62]([CH3:6])[OH:141])[C@@H:92]([OH:156])[C@H:104]([O:183][C@H:121]6[C@H:111]([O:187][C@@H:117]7[C@@H:97]([OH:161])[C@H:95]([OH:159])[C@H:84]([OH:148])[C@@H:59]([CH3:3])[O:170]7)[C@@H:110]([O:186][C@@H:113]7[C@H:80]([N:125]=[C:61]([CH3:5])[OH:140])[C@@H:91]([OH:155])[C@H:86]([OH:150])[C@@H:69]([CH2:49][OH:131])[O:171]7)[C@@H:89]([OH:153])[C@@H:72]([CH2:52][OH:134])[O:174]6)[C@@H:73]([CH2:53][OH:135])[O:175]5)[O:179]4)[C@@H:74]([CH2:54][OH:136])[O:176]3)[C@@H:87]([OH:151])[C@@H:70]([CH2:50][OH:132])[O:172]2)[C@@H:76]([CH2:56][OH:138])[O:178]1)[C@@H:66](/[CH:45]=[CH:43]/[CH2:41][CH2:39][CH2:37][CH2:35][CH2:33][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH3:2])[OH:144])[OH:147] |
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