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alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-(dodecanoyl)-lipid IVA (E. coli)

MNXM1870 is deprecated and here replaced by MNXM731017
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM731017 Image of MNXM731017
referencechebi:61524
formulaC96H170N2O38P2
global charge-6
mol weight2022.34
InChIKeyJVUUYJGQIVCMIU-ZODGSCPMSA-H
InChIInChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-6/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)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](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](OP(=O)([O-])[O-])[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 Image of MNXM731017
SMILES (mnx)[CH3:1][CH2:6][CH2:11][CH2:16][CH2:21][CH2:26][CH2:31][CH2:36][CH2:41][CH2:46][CH2:51][C@H:66]([CH2:56][C:76](=[N:97][C@@H:81]1[C@@H:89]([O:130][C:79]([CH2:57][C@@H:67]([CH2:52][CH2:47][CH2:42][CH2:37][CH2:32][CH2:27][CH2:22][CH2:17][CH2:12][CH2:7][CH3:2])[OH:102])=[O:110])[C@H:85]([OH:114])[C@@H:74]([CH2:64][O:125][C@H:91]2[C@H:82]([N:98]=[C:77]([CH2:59][C@@H:69]([CH2:54][CH2:49][CH2:44][CH2:39][CH2:34][CH2:29][CH2:24][CH2:19][CH2:14][CH2:9][CH3:4])[O:127][C:78]([CH2:55][CH2:50][CH2:45][CH2:40][CH2:35][CH2:30][CH2:25][CH2:20][CH2:15][CH2:10][CH3:5])=[O:109])[OH:108])[C@@H:90]([O:131][C:80]([CH2:58][C@@H:68]([CH2:53][CH2:48][CH2:43][CH2:38][CH2:33][CH2:28][CH2:23][CH2:18][CH2:13][CH2:8][CH3:3])[OH:103])=[O:111])[C@H:88]([O:135][P:137]([OH:119])([OH:120])=[O:121])[C@@H:75]([CH2:65][O:126][C@:95]3([C:93](=[O:115])[OH:116])[CH2:61][C@@H:73]([O:132][C@:96]4([C:94](=[O:117])[OH:118])[CH2:60][C@@H:70]([OH:104])[C@@H:83]([OH:112])[C@@H:86]([C@@H:71]([CH2:62][OH:99])[OH:105])[O:134]4)[C@@H:84]([OH:113])[C@@H:87]([C@@H:72]([CH2:63][OH:100])[OH:106])[O:133]3)[O:129]2)[O:128][C@@H:92]1[O:136][P:138]([OH:122])([OH:123])=[O:124])[OH:107])[OH:101]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)9
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:61524
chebi:61524
JVUUYJGQIVCMIU-ZODGSCPMSA-H 		alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-(dodecanoyl)-lipid IVA (E. coli)
(KDO)2-(lauroyl)-lipid IVA hexaanion
(KDO)2-(lauroyl)-lipid IVA(6-)
lauroyl-KDO2-lipid IV (A)

CHEBI:27422
chebi:27422
JVUUYJGQIVCMIU-ZODGSCPMSA-N 		(KDO)2-(lauroyl)-lipid IVA
3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose
Lauroyl-KDO2-lipid IV(A)

seed.compound:cpd03736
seedM:cpd03736
JVUUYJGQIVCMIU-ZODGSCPMSA-H 		Lauroyl-KDO2-lipid IV(A)
(3-deoxy-alpha-D-manno-oct-2-ulopyranosylonate)-(2->4)-(3-deoxy-alpha-D-manno-oct-2-ulopyranosylonate)-(2->6)-2-deoxy-2-[[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino]-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[[(3R)-3-hydroxytetradecanoyl]amino]-1-O-phosphono-alpha-D-glucopyranose
(KDO)2-(lauroyl)-lipid IVA
(Kdo)2-(lauroyl)-lipid IVA
alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-(lauroyl)-lipid IVA
kdo2lipid4L
lauroyl-(KDO)2-lipid IV (A)
lauroyl-(Kdo)2-lipid IV (A)

kegg.compound:C06251
keggC:C06251
JVUUYJGQIVCMIU-ZODGSCPMSA-N 		Lauroyl-KDO2-lipid IV(A)
Dodecanoyl-KDO2-lipid IV(A)

metacyc.compound:KDO2-LAUROYL-LIPID-IVA
metacycM:KDO2-LAUROYL-LIPID-IVA
JVUUYJGQIVCMIU-ZODGSCPMSA-H 		alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-(lauroyl)-lipid IVA (E. coli)
(3-deoxy-alpha-D-manno-oct-2-ulopyranosylonate)-(2->4)-(3-deoxy-alpha-D-manno-oct-2-ulopyranosylonate)-(2->6)-2-deoxy-2-[[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino]-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[[(3R)-3-hydroxytetradecanoyl]amino]-1-O-phosphono-alpha-D-glucopyranose
(Kdo)2-(lauroyl)-lipid IVA (E. coli)
lauroyl-(Kdo)2-lipid IV (A) (E. coli)

chebi:25015
chebi:61554
chebi:6393
keggC:M_C06251
seedM:M_cpd03736 		secondary/obsolete/fantasy identifier