| Properties | Image |
|---|
| MNX_ID | MNXM28610 |
 |
| reference | lipidmapsM:LMSP0601GO01 |
| formula | C101H176N6O51 |
| global charge | 0 |
| mol weight | 2290.51 |
| InChIKey | BNUTXBSHJVXBEJ-NJYHLCBTSA-N |
| InChI | InChI=1S/C101H176N6O51/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(121)52(107-64(124)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-141-96-80(135)79(134)85(61(43-114)148-96)152-98-82(137)90(156-97-81(136)89(74(129)59(41-112)146-97)155-95-69(106-51(7)120)87(73(128)58(40-111)145-95)154-94-67(104-49(5)118)77(132)72(127)57(39-110)144-94)75(130)63(150-98)46-142-92-68(105-50(6)119)78(133)84(60(42-113)147-92)151-99-83(138)91(86(62(44-115)149-99)153-93-66(103-48(4)117)76(131)71(126)56(38-109)143-93)158-101(100(139)140)36-54(122)65(102-47(3)116)88(157-101)70(125)55(123)37-108/h32,34,52-63,65-99,108-115,121-123,125-138H,8-31,33,35-46H2,1-7H3,(H,102,116)(H,103,117)(H,104,118)(H,105,119)(H,106,120)(H,107,124)(H,139,140)/b34-32+/t52-,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-,101-/m0/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[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](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C101H176N6O51/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(121)52(107-64(124)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-141-96-80(135)79(134)85(61(43-114)148-96)152-98-82(137)90(156-97-81(136)89(74(129)59(41-112)146-97)155-95-69(106-51(7)120)87(73(128)58(40-111)145-95)154-94-67(104-49(5)118)77(132)72(127)57(39-110)144-94)75(130)63(150-98)46-142-92-68(105-50(6)119)78(133)84(60(42-113)147-92)151-99-83(138)91(86(62(44-115)149-99)153-93-66(103-48(4)117)76(131)71(126)56(38-109)143-93)158-101(100(139)140)36-54(122)65(102-47(3)116)88(157-101)70(125)55(123)37-108/h32,34,52-63,65-99,108-115,121-123,125-138H,8-31,33,35-46H2,1-7H3,(H,102,116)(H,103,117)(H,104,118)(H,105,119)(H,106,120)(H,107,124)(H,139,140)/b34-32+/t52-,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-,101-/m0/s1 |
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| 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:53]([C@H:52]([CH2:45][O:141][C@H:96]1[C@H:80]([OH:135])[C@@H:79]([OH:134])[C@H:85]([O:152][C@H:98]2[C@H:82]([OH:137])[C@@H:90]([O:156][C@@H:97]3[C@H:81]([OH:136])[C@@H:89]([O:155][C@H:95]4[C@H:69]([N:106]=[C:51]([CH3:7])[OH:120])[C@@H:87]([O:154][C@@H:94]5[C@H:67]([N:104]=[C:49]([CH3:5])[OH:118])[C@@H:77]([OH:132])[C@@H:72]([OH:127])[C@@H:57]([CH2:39][OH:110])[O:144]5)[C@@H:73]([OH:128])[C@@H:58]([CH2:40][OH:111])[O:145]4)[C@@H:74]([OH:129])[C@@H:59]([CH2:41][OH:112])[O:146]3)[C@@H:75]([OH:130])[C@@H:63]([CH2:46][O:142][C@H:92]3[C@H:68]([N:105]=[C:50]([CH3:6])[OH:119])[C@@H:78]([OH:133])[C@H:84]([O:151][C@H:99]4[C@H:83]([OH:138])[C@@H:91]([O:158][C@:101]5([C:100](=[O:139])[OH:140])[CH2:36][C@H:54]([OH:122])[C@@H:65]([N:102]=[C:47]([CH3:3])[OH:116])[C@H:88]([C@@H:70]([C@@H:55]([CH2:37][OH:108])[OH:123])[OH:125])[O:157]5)[C@@H:86]([O:153][C@H:93]5[C@H:66]([N:103]=[C:48]([CH3:4])[OH:117])[C@@H:76]([OH:131])[C@@H:71]([OH:126])[C@@H:56]([CH2:38][OH:109])[O:143]5)[C@@H:62]([CH2:44][OH:115])[O:149]4)[C@@H:60]([CH2:42][OH:113])[O:147]3)[O:150]2)[C@@H:61]([CH2:43][OH:114])[O:148]1)[N:107]=[C:64]([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:124])[OH:121] |
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