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lipid A-F

PropertiesImage
MNX_IDMNXM527972 Image of MNXM527972
referencechebi:90971
formulaC96H186N2O23P2
global charge0
mol weight1798.483
InChIKeyRDVCBRPAGIWJJK-NSMUABNGSA-N
InChIInChI=1S/C96H186N2O23P2/c1-5-9-13-17-21-25-29-33-35-37-39-41-43-45-49-53-57-61-65-69-73-81(100)93(107)116-79(71-67-63-59-55-51-47-31-27-23-19-15-11-7-3)75-85(102)97-87-90(105)89(104)84(119-96(87)121-123(112,113)114)78-115-95-88(91(106)92(83(77-99)118-95)120-122(109,110)111)98-86(103)76-80(72-68-64-60-56-52-48-32-28-24-20-16-12-8-4)117-94(108)82(101)74-70-66-62-58-54-50-46-44-42-40-38-36-34-30-26-22-18-14-10-6-2/h79-84,87-92,95-96,99-101,104-106H,5-78H2,1-4H3,(H,97,102)(H,98,103)(H2,109,110,111)(H2,112,113,114)/t79-,80-,81?,82?,83-,84-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)O[C@H](CCCCCCCCCCCCCCC)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](CCCCCCCCCCCCCCC)OC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C96H186N2O23P2/c1-5-9-13-17-21-25-29-33-35-37-39-41-43-45-49-53-57-61-65-69-73-81(100)93(107)116-79(71-67-63-59-55-51-47-31-27-23-19-15-11-7-3)75-85(102)97-87-90(105)89(104)84(119-96(87)121-123(112,113)114)78-115-95-88(91(106)92(83(77-99)118-95)120-122(109,110)111)98-86(103)76-80(72-68-64-60-56-52-48-32-28-24-20-16-12-8-4)117-94(108)82(101)74-70-66-62-58-54-50-46-44-42-40-38-36-34-30-26-22-18-14-10-6-2/h79-84,87-92,95-96,99-101,104-106H,5-78H2,1-4H3,(H,97,102)(H,98,103)(H2,109,110,111)(H2,112,113,114)/t79-,80-,81?,82?,83-,84-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 Image of MNXM527972
SMILES (mnx)[CH3:1][CH2:5][CH2:9][CH2:13][CH2:17][CH2:21][CH2:25][CH2:29][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][CH2:45][CH2:49][CH2:53][CH2:57][CH2:61][CH2:65][CH2:69][CH2:73][CH:81]([C:93](=[O:107])[O:116][C@H:79]([CH2:71][CH2:67][CH2:63][CH2:59][CH2:55][CH2:51][CH2:47][CH2:31][CH2:27][CH2:23][CH2:19][CH2:15][CH2:11][CH2:7][CH3:3])[CH2:75][C:85](=[N:97][C@@H:87]1[C@@H:90]([OH:105])[C@H:89]([OH:104])[C@@H:84]([CH2:78][O:115][C@H:95]2[C@H:88]([N:98]=[C:86]([CH2:76][C@@H:80]([CH2:72][CH2:68][CH2:64][CH2:60][CH2:56][CH2:52][CH2:48][CH2:32][CH2:28][CH2:24][CH2:20][CH2:16][CH2:12][CH2:8][CH3:4])[O:117][C:94]([CH:82]([CH2:74][CH2:70][CH2:66][CH2:62][CH2:58][CH2:54][CH2:50][CH2:46][CH2:44][CH2:42][CH2:40][CH2:38][CH2:36][CH2:34][CH2:30][CH2:26][CH2:22][CH2:18][CH2:14][CH2:10][CH2:6][CH3:2])[OH:101])=[O:108])[OH:103])[C@@H:91]([OH:106])[C@H:92]([O:120][P:122]([OH:109])([OH:110])=[O:111])[C@@H:83]([CH2:77][OH:99])[O:118]2)[O:119][C@@H:96]1[O:121][P:123]([OH:112])([OH:113])=[O:114])[OH:102])[OH:100]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:90971
chebi:90971
RDVCBRPAGIWJJK-NSMUABNGSA-N 		lipid A-F
2-deoxy-6-O-[2-deoxy-2-({(3R)-3-[(2-hydroxytetracosanoyl)oxy]octadecanoyl}amino)-4-O-phosphono-beta-D-glucopyranosyl]-2-({(3R)-3-[(2-hydroxytetracosanoyl)oxy]octadecanoyl}amino)-1-O-phosphono-alpha-D-glucopyranose
2-deoxy-6-O-[2-deoxy-2-{[(3R)-3-(2-hydroxytetracosanoyloxy)octadecanoyl]amino}-4-O-phosphono-beta-D-glucosyl]-2-{[(3R)-3-(2-hydroxytetracosanoyloxy)octadecanoyl]amino}-1-O-phosphono-alpha-D-glucose