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beta-Glc-(1->4)-Kdo-(2->4)-Kdo-(2->6)-[lipid A] (Brucella)

PropertiesImage
MNX_IDMNXM1132964 Image of MNXM1132964
referencemetacycM:CPD2B4Q-28
formulaC138H250N4O43P2
global charge-6
mol weight2715.451
InChIKeyZNWSQLDNXJOGBP-FDLHZYIASA-H
InChIInChI=1S/C138H256N4O43P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-116(153)174-102(84-79-72-65-58-53-45-40-33-26-19-12-5)91-113(150)140-120-122(142-115(152)93-104(86-78-71-63-35-28-21-14-7)176-118(155)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)132(180-111(131(120)184-186(166,167)168)100-173-137(135(162)163)95-108(126(159)130(182-137)106(148)97-144)181-138(136(164)165)94-107(125(158)129(183-138)105(147)96-143)177-134-128(161)127(160)124(157)109(98-145)178-134)172-99-110-123(156)119(139-112(149)90-101(146)83-76-69-64-57-52-44-39-32-25-18-11-4)121(133(179-110)185-187(169,170)171)141-114(151)92-103(85-77-70-62-34-27-20-13-6)175-117(154)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2/h101-111,119-134,143-148,156-161H,8-100H2,1-7H3,(H,139,149)(H,140,150)(H,141,151)(H,142,152)(H,162,163)(H,164,165)(H2,166,167,168)(H2,169,170,171)/p-6/t101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,119-,120-,121-,122-,123-,124-,125-,126-,127+,128-,129-,130-,131-,132-,133-,134-,137-,138-/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](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[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/C138H256N4O43P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-116(153)174-102(84-79-72-65-58-53-45-40-33-26-19-12-5)91-113(150)140-120-122(142-115(152)93-104(86-78-71-63-35-28-21-14-7)176-118(155)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)132(180-111(131(120)184-186(166,167)168)100-173-137(135(162)163)95-108(126(159)130(182-137)106(148)97-144)181-138(136(164)165)94-107(125(158)129(183-138)105(147)96-143)177-134-128(161)127(160)124(157)109(98-145)178-134)172-99-110-123(156)119(139-112(149)90-101(146)83-76-69-64-57-52-44-39-32-25-18-11-4)121(133(179-110)185-187(169,170)171)141-114(151)92-103(85-77-70-62-34-27-20-13-6)175-117(154)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2/h101-111,119-134,143-148,156-161H,8-100H2,1-7H3,(H,139,149)(H,140,150)(H,141,151)(H,142,152)(H,162,163)(H,164,165)(H2,166,167,168)(H2,169,170,171)/t101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,119-,120-,121-,122-,123-,124-,125-,126-,127+,128-,129-,130-,131-,132-,133-,134-,137-,138-/m1/s1 Image of MNXM1132964
SMILES (mnx)[CH3:1][CH2:8][CH2:15][CH2:22][CH2:29][CH2:36][CH2:41][CH2:46][CH2:49][CH2:54][CH2:59][CH2:66][CH2:73][CH2:80][CH2:87][C:116](=[O:153])[O:174][C@H:102]([CH2:84][CH2:79][CH2:72][CH2:65][CH2:58][CH2:53][CH2:45][CH2:40][CH2:33][CH2:26][CH2:19][CH2:12][CH3:5])[CH2:91][C:113](=[N:140][C@@H:120]1[C@@H:122]([N:142]=[C:115]([CH2:93][C@@H:104]([CH2:86][CH2:78][CH2:71][CH2:63][CH2:35][CH2:28][CH2:21][CH2:14][CH3:7])[O:176][C:118]([CH2:89][CH2:82][CH2:75][CH2:68][CH2:61][CH2:56][CH2:51][CH2:48][CH2:43][CH2:38][CH2:31][CH2:24][CH2:17][CH2:10][CH3:3])=[O:155])[OH:152])[C@H:132]([O:172][CH2:99][C@@H:110]2[C@@H:123]([OH:156])[C@H:119]([N:139]=[C:112]([CH2:90][C@@H:101]([CH2:83][CH2:76][CH2:69][CH2:64][CH2:57][CH2:52][CH2:44][CH2:39][CH2:32][CH2:25][CH2:18][CH2:11][CH3:4])[OH:146])[OH:149])[C@@H:121]([N:141]=[C:114]([CH2:92][C@@H:103]([CH2:85][CH2:77][CH2:70][CH2:62][CH2:34][CH2:27][CH2:20][CH2:13][CH3:6])[O:175][C:117]([CH2:88][CH2:81][CH2:74][CH2:67][CH2:60][CH2:55][CH2:50][CH2:47][CH2:42][CH2:37][CH2:30][CH2:23][CH2:16][CH2:9][CH3:2])=[O:154])[OH:151])[C@@H:133]([O:185][P:187]([OH:169])([OH:170])=[O:171])[O:179]2)[O:180][C@H:111]([CH2:100][O:173][C@:137]2([C:135](=[O:162])[OH:163])[CH2:95][C@@H:108]([O:181][C@:138]3([C:136](=[O:164])[OH:165])[CH2:94][C@@H:107]([O:177][C@H:134]4[C@H:128]([OH:161])[C@@H:127]([OH:160])[C@H:124]([OH:157])[C@@H:109]([CH2:98][OH:145])[O:178]4)[C@@H:125]([OH:158])[C@@H:129]([C@@H:105]([CH2:96][OH:143])[OH:147])[O:183]3)[C@@H:126]([OH:159])[C@@H:130]([C@@H:106]([CH2:97][OH:144])[OH:148])[O:182]2)[C@H:131]1[O:184][P:186]([OH:166])([OH:167])=[O:168])[OH:150]
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-28
metacycM:CPD2B4Q-28
ZNWSQLDNXJOGBP-FDLHZYIASA-H
beta-Glc-(1->4)-Kdo-(2->4)-Kdo-(2->6)-[lipid A] (Brucella)