| Properties | Image |
|---|
| MNX_ID | MNXM25604 |
 |
| reference | lipidmapsM:LMSP0601CC04 |
| formula | C86H153N3O39 |
| global charge | 0 |
| mol weight | 1853.152 |
| InChIKey | PDOOCGZRLBBRKX-QSVSJOCSSA-N |
| InChI | InChI=1S/C86H153N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-60(103)89-50(51(98)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)47-117-80-69(110)68(109)72(58(45-94)120-80)122-82-71(112)78(128-86(84(115)116)40-53(100)63(104)76(126-86)65(106)55(102)42-91)73(59(46-95)121-82)123-79-62(88-49(4)97)74(66(107)56(43-92)118-79)124-81-70(111)77(67(108)57(44-93)119-81)127-85(83(113)114)39-52(99)61(87-48(3)96)75(125-85)64(105)54(101)41-90/h35,37,50-59,61-82,90-95,98-102,104-112H,5-34,36,38-47H2,1-4H3,(H,87,96)(H,88,97)(H,89,103)(H,113,114)(H,115,116)/b37-35+/t50-,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-,85-,86-/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](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@]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]3NC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C86H153N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-60(103)89-50(51(98)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)47-117-80-69(110)68(109)72(58(45-94)120-80)122-82-71(112)78(128-86(84(115)116)40-53(100)63(104)76(126-86)65(106)55(102)42-91)73(59(46-95)121-82)123-79-62(88-49(4)97)74(66(107)56(43-92)118-79)124-81-70(111)77(67(108)57(44-93)119-81)127-85(83(113)114)39-52(99)61(87-48(3)96)75(125-85)64(105)54(101)41-90/h35,37,50-59,61-82,90-95,98-102,104-112H,5-34,36,38-47H2,1-4H3,(H,87,96)(H,88,97)(H,89,103)(H,113,114)(H,115,116)/b37-35+/t50-,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-,85-,86-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:60](=[N:89][C@@H:50]([CH2:47][O:117][C@H:80]1[C@H:69]([OH:110])[C@@H:68]([OH:109])[C@H:72]([O:122][C@H:82]2[C@H:71]([OH:112])[C@@H:78]([O:128][C@:86]3([C:84](=[O:115])[OH:116])[CH2:40][C@H:53]([OH:100])[C@@H:63]([OH:104])[C@H:76]([C@@H:65]([C@@H:55]([CH2:42][OH:91])[OH:102])[OH:106])[O:126]3)[C@@H:73]([O:123][C@H:79]3[C@H:62]([N:88]=[C:49]([CH3:4])[OH:97])[C@@H:74]([O:124][C@H:81]4[C@H:70]([OH:111])[C@@H:77]([O:127][C@:85]5([C:83](=[O:113])[OH:114])[CH2:39][C@H:52]([OH:99])[C@@H:61]([N:87]=[C:48]([CH3:3])[OH:96])[C@H:75]([C@@H:64]([C@@H:54]([CH2:41][OH:90])[OH:101])[OH:105])[O:125]5)[C@@H:67]([OH:108])[C@@H:57]([CH2:44][OH:93])[O:119]4)[C@@H:66]([OH:107])[C@@H:56]([CH2:43][OH:92])[O:118]3)[C@@H:59]([CH2:46][OH:95])[O:121]2)[C@@H:58]([CH2:45][OH:94])[O:120]1)[C@@H:51](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:98])[OH:103] |
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