| Properties | Image |
|---|
| MNX_ID | MNXM738560 |
 |
| reference | biggM:kdo2lipid4p |
| formula | C100H178N2O38P2 |
| global charge | -4 |
| mol weight | 2078.448 |
| InChIKey | GUGOELZTMNFFOJ-UHFFFAOYSA-J |
| InChI | InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-4 |
| SMILES | CCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OCC2OC(OP(=O)([O-])O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(C(=O)[O-])CC(OC3(C(=O)[O-])CC(O)C(O)C(C(O)CO)O3)C(O)C(C(O)CO)O2)C(OP(=O)([O-])O)C1OC(=O)CC(O)CCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/b32-31?/t70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?,96?,99?,100? |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:11][CH2:16][CH2:21][CH2:26][CH:31]=[CH:32][CH2:33][CH2:34][CH2:39][CH2:44][CH2:49][CH2:54][CH2:59][C:82](=[O:113])[O:131][CH:73]([CH2:58][CH2:53][CH2:48][CH2:43][CH2:38][CH2:30][CH2:25][CH2:20][CH2:15][CH2:10][CH3:5])[CH2:63][C:81](=[N:102][CH:86]1[CH:94]([O:135][C:84]([CH2:62][CH:72]([CH2:57][CH2:52][CH2:47][CH2:42][CH2:37][CH2:29][CH2:24][CH2:19][CH2:14][CH2:9][CH3:4])[OH:107])=[O:115])[CH:92]([O:139][P:141]([OH:123])([OH:124])=[O:125])[CH:79]([CH2:69][O:130][C:99]2([C:97](=[O:119])[OH:120])[CH2:65][CH:77]([O:136][C:100]3([C:98](=[O:121])[OH:122])[CH2:64][CH:74]([OH:108])[CH:87]([OH:116])[CH:90]([CH:75]([CH2:66][OH:103])[OH:109])[O:138]3)[CH:88]([OH:117])[CH:91]([CH:76]([CH2:67][OH:104])[OH:110])[O:137]2)[O:133][CH:95]1[O:129][CH2:68][CH:78]1[CH:89]([OH:118])[CH:93]([O:134][C:83]([CH2:61][CH:71]([CH2:56][CH2:51][CH2:46][CH2:41][CH2:36][CH2:28][CH2:23][CH2:18][CH2:13][CH2:8][CH3:3])[OH:106])=[O:114])[CH:85]([N:101]=[C:80]([CH2:60][CH:70]([CH2:55][CH2:50][CH2:45][CH2:40][CH2:35][CH2:27][CH2:22][CH2:17][CH2:12][CH2:7][CH3:2])[OH:105])[OH:111])[CH:96]([O:140][P:142]([OH:126])([OH:127])=[O:128])[O:132]1)[OH:112] |
|