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glucosyl-(heptosyl)2-Kdo2-lipid A-phosphate

MNXM92347 is deprecated and here replaced by MNXM1372556
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1372556 Image of MNXM1372556
referencemetacycM:CPD0-933
formulaC130H229N2O59P3
global charge-8
mol weight2857.139
InChIKeyGBPUUSBSBGYHGL-VAILEMAOSA-F
InChIInChI=1S/C130H237N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,133-144,151-158H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,159,160)(H,161,162)(H2,163,164,165)(H2,166,167,168)(H2,169,170,171)/p-8/t82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124-,125-,126-,129-,130-/m1/s1
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[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]3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)[C@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C130H237N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,133-144,151-158H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,159,160)(H,161,162)(H2,163,164,165)(H2,166,167,168)(H2,169,170,171)/t82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124-,125-,126-,129-,130-/m1/s1 Image of MNXM1372556
SMILES (mnx)[CH3:1][CH2:7][CH2:13][CH2:19][CH2:25][CH2:31][CH2:37][CH2:38][CH2:44][CH2:50][CH2:56][CH2:62][CH2:68][C:98](=[O:148])[O:175][C@H:85]([CH2:66][CH2:60][CH2:54][CH2:48][CH2:42][CH2:35][CH2:29][CH2:23][CH2:17][CH2:11][CH3:5])[CH2:72][C:100](=[O:150])[O:180][C@@H:118]1[C@@H:102]([N:132]=[C:96]([CH2:71][C@@H:84]([CH2:65][CH2:59][CH2:53][CH2:47][CH2:41][CH2:34][CH2:28][CH2:22][CH2:16][CH2:10][CH3:4])[O:174][C:97]([CH2:67][CH2:61][CH2:55][CH2:49][CH2:43][CH2:36][CH2:30][CH2:24][CH2:18][CH2:12][CH3:6])=[O:147])[OH:146])[C@H:122]([O:172][CH2:80][C@@H:93]2[C@@H:105]([OH:153])[C@H:117]([O:179][C:99]([CH2:70][C@@H:83]([CH2:64][CH2:58][CH2:52][CH2:46][CH2:40][CH2:33][CH2:27][CH2:21][CH2:15][CH2:9][CH3:3])[OH:139])=[O:149])[C@@H:101]([N:131]=[C:95]([CH2:69][C@@H:82]([CH2:63][CH2:57][CH2:51][CH2:45][CH2:39][CH2:32][CH2:26][CH2:20][CH2:14][CH2:8][CH3:2])[OH:138])[OH:145])[C@@H:123]([O:191][P:194]([OH:169])([OH:170])=[O:171])[O:177]2)[O:178][C@H:94]([CH2:81][O:173][C@:129]2([C:127](=[O:159])[OH:160])[CH2:74][C@@H:91]([O:186][C@:130]3([C:128](=[O:161])[OH:162])[CH2:73][C@@H:86]([OH:140])[C@@H:103]([OH:151])[C@@H:112]([C@@H:88]([CH2:76][OH:134])[OH:142])[O:187]3)[C@@H:115]([O:183][C@@H:126]3[C@@H:110]([OH:158])[C@@H:120]([O:185][C@@H:125]4[C@@H:109]([OH:157])[C@@H:119]([O:184][C@@H:124]5[C@H:107]([OH:155])[C@@H:106]([OH:154])[C@H:104]([OH:152])[C@@H:92]([CH2:79][OH:137])[O:176]5)[C@H:108]([OH:156])[C@@H:111]([C@@H:87]([CH2:75][OH:133])[OH:141])[O:181]4)[C@H:121]([O:190][P:193]([OH:166])([OH:167])=[O:168])[C@@H:113]([C@H:89]([CH2:77][OH:135])[OH:143])[O:182]3)[C@@H:114]([C@@H:90]([CH2:78][OH:136])[OH:144])[O:188]2)[C@H:116]1[O:189][P:192]([OH:163])([OH:164])=[O:165]
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:CPD0-933
metacycM:CPD0-933
GBPUUSBSBGYHGL-VAILEMAOSA-F
glucosyl-(heptosyl)2-Kdo2-lipid A-phosphate