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[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-decanoyloxydodecanoyl]amino]-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-3-[[(3R)-3-dodecanoyloxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxydodecanoate

PropertiesImage
MNX_IDMNXM1131357 Image of MNXM1131357
referencechebi:198133
formulaC70H132N2O23P2
global charge0
mol weight1431.765
InChIKeyMUSMANHMXROOTP-XMHDWVHVSA-N
InChIInChI=1S/C70H132N2O23P2/c1-6-11-16-21-26-27-32-37-42-47-61(78)90-55(45-40-35-30-24-19-14-9-4)50-59(76)72-64-68(93-62(79)48-53(74)43-38-33-28-22-17-12-7-2)67(94-96(82,83)84)56(51-73)91-69(64)88-52-57-65(80)66(81)63(70(92-57)95-97(85,86)87)71-58(75)49-54(44-39-34-29-23-18-13-8-3)89-60(77)46-41-36-31-25-20-15-10-5/h53-57,63-70,73-74,80-81H,6-52H2,1-5H3,(H,71,75)(H,72,76)(H2,82,83,84)(H2,85,86,87)/t53-,54-,55-,56-,57-,63-,64-,65-,66-,67-,68-,69-,70-/m1/s1
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)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](CCCCCCCCC)OC(=O)CCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C70H132N2O23P2/c1-6-11-16-21-26-27-32-37-42-47-61(78)90-55(45-40-35-30-24-19-14-9-4)50-59(76)72-64-68(93-62(79)48-53(74)43-38-33-28-22-17-12-7-2)67(94-96(82,83)84)56(51-73)91-69(64)88-52-57-65(80)66(81)63(70(92-57)95-97(85,86)87)71-58(75)49-54(44-39-34-29-23-18-13-8-3)89-60(77)46-41-36-31-25-20-15-10-5/h53-57,63-70,73-74,80-81H,6-52H2,1-5H3,(H,71,75)(H,72,76)(H2,82,83,84)(H2,85,86,87)/t53-,54-,55-,56-,57-,63-,64-,65-,66-,67-,68-,69-,70-/m1/s1 Image of MNXM1131357
SMILES (mnx)[CH3:1][CH2:6][CH2:11][CH2:16][CH2:21][CH2:26][CH2:27][CH2:32][CH2:37][CH2:42][CH2:47][C:61](=[O:78])[O:90][C@H:55]([CH2:45][CH2:40][CH2:35][CH2:30][CH2:24][CH2:19][CH2:14][CH2:9][CH3:4])[CH2:50][C:59](=[N:72][C@@H:64]1[C@@H:68]([O:93][C:62]([CH2:48][C@@H:53]([CH2:43][CH2:38][CH2:33][CH2:28][CH2:22][CH2:17][CH2:12][CH2:7][CH3:2])[OH:74])=[O:79])[C@H:67]([O:94][P:96]([OH:82])([OH:83])=[O:84])[C@@H:56]([CH2:51][OH:73])[O:91][C@H:69]1[O:88][CH2:52][C@@H:57]1[C@@H:65]([OH:80])[C@H:66]([OH:81])[C@@H:63]([N:71]=[C:58]([CH2:49][C@@H:54]([CH2:44][CH2:39][CH2:34][CH2:29][CH2:23][CH2:18][CH2:13][CH2:8][CH3:3])[O:89][C:60]([CH2:46][CH2:41][CH2:36][CH2:31][CH2:25][CH2:20][CH2:15][CH2:10][CH3:5])=[O:77])[OH:75])[C@@H:70]([O:95][P:97]([OH:85])([OH:86])=[O:87])[O:92]1)[OH:76]
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:198133
chebi:198133
MUSMANHMXROOTP-XMHDWVHVSA-N 		[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-decanoyloxydodecanoyl]amino]-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-3-[[(3R)-3-dodecanoyloxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxydodecanoate

lipidmaps:LMSL01050002
lipidmapsM:LMSL01050002
MUSMANHMXROOTP-XMHDWVHVSA-N 		Alkalimonas delamerensis Lipid A Penta-acyl form