| Properties | Image |
|---|
| MNX_ID | MNXM26681 |
 |
| reference | lipidmapsM:LMSP0601GQ02 |
| formula | C87H154N4O41 |
| global charge | 0 |
| mol weight | 1912.176 |
| InChIKey | FVGQTWQZEFJLQD-LQEJNZMLSA-N |
| InChI | InChI=1S/C87H154N4O41/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(104)91-48(49(101)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-119-82-70(113)69(112)75(56(42-97)125-82)128-84-72(115)78(130-83-71(114)77(64(107)53(39-94)122-83)129-81-60(89-46(4)99)67(110)63(106)52(38-93)121-81)66(109)57(126-84)44-120-80-61(90-47(5)100)68(111)74(55(41-96)124-80)127-85-73(116)79(65(108)54(40-95)123-85)132-87(86(117)118)36-50(102)59(88-45(3)98)76(131-87)62(105)51(103)37-92/h32,34,48-57,59-85,92-97,101-103,105-116H,6-31,33,35-44H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,117,118)/b34-32+/t48-,49+,50-,51+,52+,53+,54+,55+,56+,57+,59+,60+,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-,87-/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](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]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C87H154N4O41/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(104)91-48(49(101)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-119-82-70(113)69(112)75(56(42-97)125-82)128-84-72(115)78(130-83-71(114)77(64(107)53(39-94)122-83)129-81-60(89-46(4)99)67(110)63(106)52(38-93)121-81)66(109)57(126-84)44-120-80-61(90-47(5)100)68(111)74(55(41-96)124-80)127-85-73(116)79(65(108)54(40-95)123-85)132-87(86(117)118)36-50(102)59(88-45(3)98)76(131-87)62(105)51(103)37-92/h32,34,48-57,59-85,92-97,101-103,105-116H,6-31,33,35-44H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,117,118)/b34-32+/t48-,49+,50-,51+,52+,53+,54+,55+,56+,57+,59+,60+,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-,87-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][C:58](=[N:91][C@@H:48]([CH2:43][O:119][C@H:82]1[C@H:70]([OH:113])[C@@H:69]([OH:112])[C@H:75]([O:128][C@H:84]2[C@H:72]([OH:115])[C@@H:78]([O:130][C@@H:83]3[C@H:71]([OH:114])[C@@H:77]([O:129][C@H:81]4[C@H:60]([N:89]=[C:46]([CH3:4])[OH:99])[C@@H:67]([OH:110])[C@@H:63]([OH:106])[C@@H:52]([CH2:38][OH:93])[O:121]4)[C@@H:64]([OH:107])[C@@H:53]([CH2:39][OH:94])[O:122]3)[C@@H:66]([OH:109])[C@@H:57]([CH2:44][O:120][C@H:80]3[C@H:61]([N:90]=[C:47]([CH3:5])[OH:100])[C@@H:68]([OH:111])[C@H:74]([O:127][C@H:85]4[C@H:73]([OH:116])[C@@H:79]([O:132][C@:87]5([C:86](=[O:117])[OH:118])[CH2:36][C@H:50]([OH:102])[C@@H:59]([N:88]=[C:45]([CH3:3])[OH:98])[C@H:76]([C@@H:62]([C@@H:51]([CH2:37][OH:92])[OH:103])[OH:105])[O:131]5)[C@@H:65]([OH:108])[C@@H:54]([CH2:40][OH:95])[O:123]4)[C@@H:55]([CH2:41][OH:96])[O:124]3)[O:126]2)[C@@H:56]([CH2:42][OH:97])[O:125]1)[C@@H:49](/[CH:34]=[CH:32]/[CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:101])[OH:104] |
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