| Properties | Image |
|---|
| MNX_ID | MNXM18349 |
 |
| reference | metacycM:HEPTOSYL-KDO2-LIPID-IVA |
| formula | C91H160N2O43P2 |
| global charge | -6 |
| mol weight | 2032.2 |
| InChIKey | MLJZTFUCNAYCPC-UWNYOEEBSA-H |
| InChI | InChI=1S/C91H166N2O43P2/c1-5-9-13-17-21-25-29-33-37-41-56(97)45-67(105)92-71-83(128-69(107)47-58(99)43-39-35-31-27-23-19-15-11-7-3)74(110)65(126-86(71)136-138(121,122)123)54-124-85-72(93-68(106)46-57(98)42-38-34-30-26-22-18-14-10-6-2)84(129-70(108)48-59(100)44-40-36-32-28-24-20-16-12-8-4)82(135-137(118,119)120)66(127-85)55-125-90(88(114)115)50-64(132-91(89(116)117)49-60(101)73(109)79(133-91)62(103)52-95)81(80(134-90)63(104)53-96)131-87-77(113)75(111)76(112)78(130-87)61(102)51-94/h56-66,71-87,94-104,109-113H,5-55H2,1-4H3,(H,92,105)(H,93,106)(H,114,115)(H,116,117)(H2,118,119,120)(H2,121,122,123)/p-6/t56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,71-,72-,73-,74-,75+,76+,77+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,90-,91-/m1/s1 |
| SMILES | CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)[C@@H](OP(=O)([O-])[O-])[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C91H166N2O43P2/c1-5-9-13-17-21-25-29-33-37-41-56(97)45-67(105)92-71-83(128-69(107)47-58(99)43-39-35-31-27-23-19-15-11-7-3)74(110)65(126-86(71)136-138(121,122)123)54-124-85-72(93-68(106)46-57(98)42-38-34-30-26-22-18-14-10-6-2)84(129-70(108)48-59(100)44-40-36-32-28-24-20-16-12-8-4)82(135-137(118,119)120)66(127-85)55-125-90(88(114)115)50-64(132-91(89(116)117)49-60(101)73(109)79(133-91)62(103)52-95)81(80(134-90)63(104)53-96)131-87-77(113)75(111)76(112)78(130-87)61(102)51-94/h56-66,71-87,94-104,109-113H,5-55H2,1-4H3,(H,92,105)(H,93,106)(H,114,115)(H,116,117)(H2,118,119,120)(H2,121,122,123)/t56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,71-,72-,73-,74-,75+,76+,77+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,90-,91-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][CH2:9][CH2:13][CH2:17][CH2:21][CH2:25][CH2:29][CH2:33][CH2:37][CH2:41][C@H:56]([CH2:45][C:67](=[N:92][C@@H:71]1[C@@H:83]([O:128][C:69]([CH2:47][C@@H:58]([CH2:43][CH2:39][CH2:35][CH2:31][CH2:27][CH2:23][CH2:19][CH2:15][CH2:11][CH2:7][CH3:3])[OH:99])=[O:107])[C@H:74]([OH:110])[C@@H:65]([CH2:54][O:124][C@H:85]2[C@H:72]([N:93]=[C:68]([CH2:46][C@@H:57]([CH2:42][CH2:38][CH2:34][CH2:30][CH2:26][CH2:22][CH2:18][CH2:14][CH2:10][CH2:6][CH3:2])[OH:98])[OH:106])[C@@H:84]([O:129][C:70]([CH2:48][C@@H:59]([CH2:44][CH2:40][CH2:36][CH2:32][CH2:28][CH2:24][CH2:20][CH2:16][CH2:12][CH2:8][CH3:4])[OH:100])=[O:108])[C@H:82]([O:135][P:137]([OH:118])([OH:119])=[O:120])[C@@H:66]([CH2:55][O:125][C@:90]3([C:88](=[O:114])[OH:115])[CH2:50][C@@H:64]([O:132][C@:91]4([C:89](=[O:116])[OH:117])[CH2:49][C@@H:60]([OH:101])[C@@H:73]([OH:109])[C@@H:79]([C@@H:62]([CH2:52][OH:95])[OH:103])[O:133]4)[C@@H:81]([O:131][C@@H:87]4[C@@H:77]([OH:113])[C@@H:75]([OH:111])[C@H:76]([OH:112])[C@@H:78]([C@H:61]([CH2:51][OH:94])[OH:102])[O:130]4)[C@@H:80]([C@@H:63]([CH2:53][OH:96])[OH:104])[O:134]3)[O:127]2)[O:126][C@@H:86]1[O:136][P:138]([OH:121])([OH:122])=[O:123])[OH:105])[OH:97] |
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