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(Kdo)2-lipid A 1-diphosphate

MNXM166958 is deprecated and replaced by MNXM146578
PropertiesImage
MNX_IDMNXM146578 Image of MNXM146578
referencechebi:85271
formulaC110H196N2O42P3
global charge-7
mol weight2311.672
InChIKeyFEIRMQZKCHCJCZ-OIPVZEHTSA-G
InChIInChI=1S/C110H203N2O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)144-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)148-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)143-91(122)67-61-55-49-43-36-30-24-18-12-6)105(146-88(102(104)152-155(133,134)135)78-142-109(107(129)130)74-86(98(127)101(150-109)85(119)76-114)149-110(108(131)132)73-83(117)97(126)100(151-110)84(118)75-113)141-77-87-99(128)103(147-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(145-87)153-157(139,140)154-156(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H,139,140)(H2,133,134,135)(H2,136,137,138)/p-7/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/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-])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]([C@H](O)CO)O2)[C@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C110H203N2O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)144-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)148-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)143-91(122)67-61-55-49-43-36-30-24-18-12-6)105(146-88(102(104)152-155(133,134)135)78-142-109(107(129)130)74-86(98(127)101(150-109)85(119)76-114)149-110(108(131)132)73-83(117)97(126)100(151-110)84(118)75-113)141-77-87-99(128)103(147-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(145-87)153-157(139,140)154-156(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H,139,140)(H2,133,134,135)(H2,136,137,138)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 Image of MNXM146578
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:92](=[O:123])[O:144][C@H:82]([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:94](=[O:125])[O:148][C@@H:104]1[C@@H:96]([N:112]=[C:90]([CH2:71][C@@H:81]([CH2:65][CH2:59][CH2:53][CH2:47][CH2:41][CH2:34][CH2:28][CH2:22][CH2:16][CH2:10][CH3:4])[O:143][C:91]([CH2:67][CH2:61][CH2:55][CH2:49][CH2:43][CH2:36][CH2:30][CH2:24][CH2:18][CH2:12][CH3:6])=[O:122])[OH:121])[C@H:105]([O:141][CH2:77][C@@H:87]2[C@@H:99]([OH:128])[C@H:103]([O:147][C:93]([CH2:70][C@@H:80]([CH2:64][CH2:58][CH2:52][CH2:46][CH2:40][CH2:33][CH2:27][CH2:21][CH2:15][CH2:9][CH3:3])[OH:116])=[O:124])[C@@H:95]([N:111]=[C:89]([CH2:69][C@@H:79]([CH2:63][CH2:57][CH2:51][CH2:45][CH2:39][CH2:32][CH2:26][CH2:20][CH2:14][CH2:8][CH3:2])[OH:115])[OH:120])[C@@H:106]([O:153][P:157]([OH:139])(=[O:140])[O:154][P:156]([OH:136])([OH:137])=[O:138])[O:145]2)[O:146][C@H:88]([CH2:78][O:142][C@:109]2([C:107](=[O:129])[OH:130])[CH2:74][C@@H:86]([O:149][C@:110]3([C:108](=[O:131])[OH:132])[CH2:73][C@@H:83]([OH:117])[C@@H:97]([OH:126])[C@@H:100]([C@@H:84]([CH2:75][OH:113])[OH:118])[O:151]3)[C@@H:98]([OH:127])[C@@H:101]([C@@H:85]([CH2:76][OH:114])[OH:119])[O:150]2)[C@H:102]1[O:152][P:155]([OH:133])([OH:134])=[O:135]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:85271
chebi:85271
FEIRMQZKCHCJCZ-OIPVZEHTSA-G 		(Kdo)2-lipid A 1-diphosphate
(Kdo)2-lipid A 1-diphosphate(7-) (E. coli)
alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-lipid A 1-diphosphate

CHEBI:85630
chebi:85630
FEIRMQZKCHCJCZ-OIPVZEHTSA-N 		(Kdo)2-lipid A 1-diphosphate (E. coli)
(Kdo)2-lipid A 1-diphosphate
3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-1-O-[hydroxy(phosphonooxy)phosphoryl]-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranose
alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-lipid A 1-diphosphate

kegg.compound:C21157
keggC:C21157
FEIRMQZKCHCJCZ-OIPVZEHTSA-N 		KDO2-lipid A 1-diphosphate
alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid A 1-diphosphate

metacyc.compound:CPD-17530
metacycM:CPD-17530
seed.compound:cpd32998
seedM:cpd32998
FEIRMQZKCHCJCZ-OIPVZEHTSA-G
FEIRMQZKCHCJCZ-OIPVZEHTSA-H 		alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-lipid A 1-diphosphate

keggC:M_C21157
seedM:M_cpd32998 		secondary/obsolete/fantasy identifier