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alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-(palmitoyl)2-lipid IVA (Brucella)

PropertiesImage
MNX_IDMNXM1132958 Image of MNXM1132958
referencemetacycM:CPD2B4Q-20
formulaC116H210N4O37P2
global charge-6
mol weight2314.895
InChIKeyVQOSWFCYKKZGAC-MRIPAHRLSA-H
InChIInChI=1S/C116H216N4O37P2/c1-7-13-19-25-31-35-39-41-45-49-55-61-67-73-99(132)149-87(71-66-60-54-48-44-38-34-28-22-16-10-4)77-97(130)118-102-104(120-98(131)78-88(72-65-59-52-30-24-18-12-6)150-100(133)74-68-62-56-50-46-42-40-36-32-26-20-14-8-2)111(152-94(110(102)156-158(141,142)143)84-148-115(113(137)138)80-92(107(136)109(154-115)91(127)82-122)153-116(114(139)140)79-89(125)105(134)108(155-116)90(126)81-121)147-83-93-106(135)101(117-95(128)75-85(123)69-64-58-53-47-43-37-33-27-21-15-9-3)103(112(151-93)157-159(144,145)146)119-96(129)76-86(124)70-63-57-51-29-23-17-11-5/h85-94,101-112,121-127,134-136H,7-84H2,1-6H3,(H,117,128)(H,118,130)(H,119,129)(H,120,131)(H,137,138)(H,139,140)(H2,141,142,143)(H2,144,145,146)/p-6/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,115-,116-/m1/s1
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCC)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCC)[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/C116H216N4O37P2/c1-7-13-19-25-31-35-39-41-45-49-55-61-67-73-99(132)149-87(71-66-60-54-48-44-38-34-28-22-16-10-4)77-97(130)118-102-104(120-98(131)78-88(72-65-59-52-30-24-18-12-6)150-100(133)74-68-62-56-50-46-42-40-36-32-26-20-14-8-2)111(152-94(110(102)156-158(141,142)143)84-148-115(113(137)138)80-92(107(136)109(154-115)91(127)82-122)153-116(114(139)140)79-89(125)105(134)108(155-116)90(126)81-121)147-83-93-106(135)101(117-95(128)75-85(123)69-64-58-53-47-43-37-33-27-21-15-9-3)103(112(151-93)157-159(144,145)146)119-96(129)76-86(124)70-63-57-51-29-23-17-11-5/h85-94,101-112,121-127,134-136H,7-84H2,1-6H3,(H,117,128)(H,118,130)(H,119,129)(H,120,131)(H,137,138)(H,139,140)(H2,141,142,143)(H2,144,145,146)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,115-,116-/m1/s1 Image of MNXM1132958
SMILES (mnx)[CH3:1][CH2:7][CH2:13][CH2:19][CH2:25][CH2:31][CH2:35][CH2:39][CH2:41][CH2:45][CH2:49][CH2:55][CH2:61][CH2:67][CH2:73][C:99](=[O:132])[O:149][C@H:87]([CH2:71][CH2:66][CH2:60][CH2:54][CH2:48][CH2:44][CH2:38][CH2:34][CH2:28][CH2:22][CH2:16][CH2:10][CH3:4])[CH2:77][C:97](=[N:118][C@@H:102]1[C@@H:104]([N:120]=[C:98]([CH2:78][C@@H:88]([CH2:72][CH2:65][CH2:59][CH2:52][CH2:30][CH2:24][CH2:18][CH2:12][CH3:6])[O:150][C:100]([CH2:74][CH2:68][CH2:62][CH2:56][CH2:50][CH2:46][CH2:42][CH2:40][CH2:36][CH2:32][CH2:26][CH2:20][CH2:14][CH2:8][CH3:2])=[O:133])[OH:131])[C@H:111]([O:147][CH2:83][C@@H:93]2[C@@H:106]([OH:135])[C@H:101]([N:117]=[C:95]([CH2:75][C@@H:85]([CH2:69][CH2:64][CH2:58][CH2:53][CH2:47][CH2:43][CH2:37][CH2:33][CH2:27][CH2:21][CH2:15][CH2:9][CH3:3])[OH:123])[OH:128])[C@@H:103]([N:119]=[C:96]([CH2:76][C@@H:86]([CH2:70][CH2:63][CH2:57][CH2:51][CH2:29][CH2:23][CH2:17][CH2:11][CH3:5])[OH:124])[OH:129])[C@@H:112]([O:157][P:159]([OH:144])([OH:145])=[O:146])[O:151]2)[O:152][C@H:94]([CH2:84][O:148][C@:115]2([C:113](=[O:137])[OH:138])[CH2:80][C@@H:92]([O:153][C@:116]3([C:114](=[O:139])[OH:140])[CH2:79][C@@H:89]([OH:125])[C@@H:105]([OH:134])[C@@H:108]([C@@H:90]([CH2:81][OH:121])[OH:126])[O:155]3)[C@@H:107]([OH:136])[C@@H:109]([C@@H:91]([CH2:82][OH:122])[OH:127])[O:154]2)[C@H:110]1[O:156][P:158]([OH:141])([OH:142])=[O:143])[OH:130]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

metacyc.compound:CPD2B4Q-20
metacycM:CPD2B4Q-20
VQOSWFCYKKZGAC-MRIPAHRLSA-H
alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-(palmitoyl)2-lipid IVA (Brucella)