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(beta-L-Ara4N)2-(Kdo)2-lipid A

MNXM14673 is deprecated and here replaced by MNXM728895
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM728895 Image of MNXM728895
referencechebi:71399
formulaC120H218N4O45P2
global charge-2
mol weight2498.995
InChIKeyRYVJLJVPSMBXLB-SWFLZAEGSA-L
InChIInChI=1S/C120H220N4O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(135)158-84(66-60-54-48-42-35-29-23-17-11-5)72-98(137)162-112-100(124-94(133)71-83(65-59-53-47-41-34-28-22-16-10-4)157-95(134)67-61-55-49-43-36-30-24-18-12-6)113(160-92(110(112)166-170(149,150)168-115-106(143)101(138)85(121)77-153-115)80-156-119(117(145)146)74-90(104(141)109(164-119)89(131)76-126)163-120(118(147)148)73-87(129)103(140)108(165-120)88(130)75-125)155-79-91-105(142)111(161-97(136)70-82(128)64-58-52-46-40-33-27-21-15-9-3)99(123-93(132)69-81(127)63-57-51-45-39-32-26-20-14-8-2)114(159-91)167-171(151,152)169-116-107(144)102(139)86(122)78-154-116/h81-92,99-116,125-131,138-144H,7-80,121-122H2,1-6H3,(H,123,132)(H,124,133)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/p-2/t81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,99-,100-,101+,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,119-,120-/m1/s1
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])O[C@H]3OC[C@H]([NH3+])[C@H](O)[C@H]3O)[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]([C@H](O)CO)O2)[C@H]1OP(=O)([O-])O[C@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C120H220N4O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(135)158-84(66-60-54-48-42-35-29-23-17-11-5)72-98(137)162-112-100(124-94(133)71-83(65-59-53-47-41-34-28-22-16-10-4)157-95(134)67-61-55-49-43-36-30-24-18-12-6)113(160-92(110(112)166-170(149,150)168-115-106(143)101(138)85(121)77-153-115)80-156-119(117(145)146)74-90(104(141)109(164-119)89(131)76-126)163-120(118(147)148)73-87(129)103(140)108(165-120)88(130)75-125)155-79-91-105(142)111(161-97(136)70-82(128)64-58-52-46-40-33-27-21-15-9-3)99(123-93(132)69-81(127)63-57-51-45-39-32-26-20-14-8-2)114(159-91)167-171(151,152)169-116-107(144)102(139)86(122)78-154-116/h81-92,99-116,125-131,138-144H,7-80,121-122H2,1-6H3,(H,123,132)(H,124,133)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/t81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,99-,100-,101+,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,119-,120-/m1/s1 Image of MNXM728895
SMILES (mnx)[CH3:1][CH2:7][CH2:13][CH2:19][CH2:25][CH2:31][CH2:37][CH2:38][CH2:44][CH2:50][CH2:56][CH2:62][CH2:68][C:96](=[O:135])[O:158][C@H:84]([CH2:66][CH2:60][CH2:54][CH2:48][CH2:42][CH2:35][CH2:29][CH2:23][CH2:17][CH2:11][CH3:5])[CH2:72][C:98](=[O:137])[O:162][C@@H:112]1[C@@H:100]([N:124]=[C:94]([CH2:71][C@@H:83]([CH2:65][CH2:59][CH2:53][CH2:47][CH2:41][CH2:34][CH2:28][CH2:22][CH2:16][CH2:10][CH3:4])[O:157][C:95]([CH2:67][CH2:61][CH2:55][CH2:49][CH2:43][CH2:36][CH2:30][CH2:24][CH2:18][CH2:12][CH3:6])=[O:134])[OH:133])[C@H:113]([O:155][CH2:79][C@@H:91]2[C@@H:105]([OH:142])[C@H:111]([O:161][C:97]([CH2:70][C@@H:82]([CH2:64][CH2:58][CH2:52][CH2:46][CH2:40][CH2:33][CH2:27][CH2:21][CH2:15][CH2:9][CH3:3])[OH:128])=[O:136])[C@@H:99]([N:123]=[C:93]([CH2:69][C@@H:81]([CH2:63][CH2:57][CH2:51][CH2:45][CH2:39][CH2:32][CH2:26][CH2:20][CH2:14][CH2:8][CH3:2])[OH:127])[OH:132])[C@@H:114]([O:167][P:171]([OH:151])(=[O:152])[O:169][C@@H:116]3[C@H:107]([OH:144])[C@@H:102]([OH:139])[C@@H:86]([NH2:122])[CH2:78][O:154]3)[O:159]2)[O:160][C@H:92]([CH2:80][O:156][C@:119]2([C:117](=[O:145])[OH:146])[CH2:74][C@@H:90]([O:163][C@:120]3([C:118](=[O:147])[OH:148])[CH2:73][C@@H:87]([OH:129])[C@@H:103]([OH:140])[C@@H:108]([C@@H:88]([CH2:75][OH:125])[OH:130])[O:165]3)[C@@H:104]([OH:141])[C@@H:109]([C@@H:89]([CH2:76][OH:126])[OH:131])[O:164]2)[C@H:110]1[O:166][P:170]([OH:149])(=[O:150])[O:168][C@@H:115]1[C@H:106]([OH:143])[C@@H:101]([OH:138])[C@@H:85]([NH2:121])[CH2:77][O:153]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:71399
chebi:71399
RYVJLJVPSMBXLB-SWFLZAEGSA-L
(beta-L-Ara4N)2-(Kdo)2-lipid A
(beta-L-Ara4N)2-(KDO)2-lipid A(2-)
4'-beta-L-Ara4N-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[P4'-beta-L-ara4N]-lipid A(2-)
L-Ara4N-modified (KDO)2-Lipid A

CHEBI:71409
chebi:71409
RYVJLJVPSMBXLB-SWFLZAEGSA-N
(beta-L-Ara4N)2-(KDO)2-lipid A
4'-beta-L-Ara4N-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[P4'-beta-L-ara4N]-lipid A