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galactosyl-(glucosyl)2-(heptosyl)3-Kdo2-lipid A-bisphosphate (E. coli)

MNXM3599 is deprecated and here replaced by MNXM1371604
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371604 Image of MNXM1371604
referencemetacycM:CPD0-937
formulaC149H260N2O78P4
global charge-10
mol weight3451.551
InChIKeySCHCLYNSYWDAGC-KCTGGQIFSA-D
InChIInChI=1S/C149H270N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,152-165,172-186H,7-84H2,1-6H3,(H,150,166)(H,151,167)(H,187,188)(H,189,190)(H2,191,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)/p-10/t85-,86-,87-,88-,89-,90+,91-,92+,93-,94-,95-,96-,97-,98-,99-,100-,107-,108-,109-,110+,111-,112-,113-,114+,115+,116+,117+,118-,119+,120-,121-,122+,123+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137-,138-,139-,140+,141+,142-,143-,144-,145-,148-,149-/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]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[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/C149H270N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,152-165,172-186H,7-84H2,1-6H3,(H,150,166)(H,151,167)(H,187,188)(H,189,190)(H2,191,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)/t85-,86-,87-,88-,89-,90+,91-,92+,93-,94-,95-,96-,97-,98-,99-,100-,107-,108-,109-,110+,111-,112-,113-,114+,115+,116+,117+,118-,119+,120-,121-,122+,123+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137-,138-,139-,140+,141+,142-,143-,144-,145-,148-,149-/m1/s1 Image of MNXM1371604
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:104](=[O:169])[O:208][C@H:88]([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:106](=[O:171])[O:215][C@@H:132]1[C@@H:108]([N:151]=[C:102]([CH2:71][C@@H:87]([CH2:65][CH2:59][CH2:53][CH2:47][CH2:41][CH2:34][CH2:28][CH2:22][CH2:16][CH2:10][CH3:4])[O:207][C:103]([CH2:67][CH2:61][CH2:55][CH2:49][CH2:43][CH2:36][CH2:30][CH2:24][CH2:18][CH2:12][CH3:6])=[O:168])[OH:167])[C@H:138]([O:204][CH2:82][C@@H:98]2[C@@H:112]([OH:175])[C@H:131]([O:214][C:105]([CH2:70][C@@H:86]([CH2:64][CH2:58][CH2:52][CH2:46][CH2:40][CH2:33][CH2:27][CH2:21][CH2:15][CH2:9][CH3:3])[OH:159])=[O:170])[C@@H:107]([N:150]=[C:101]([CH2:69][C@@H:85]([CH2:63][CH2:57][CH2:51][CH2:45][CH2:39][CH2:32][CH2:26][CH2:20][CH2:14][CH2:8][CH3:2])[OH:158])[OH:166])[C@@H:139]([O:229][P:233]([OH:200])([OH:201])=[O:202])[O:211]2)[O:213][C@H:100]([CH2:84][O:206][C@:148]2([C:146](=[O:187])[OH:188])[CH2:74][C@@H:95]([O:223][C@:149]3([C:147](=[O:189])[OH:190])[CH2:73][C@@H:89]([OH:160])[C@@H:109]([OH:172])[C@@H:125]([C@@H:91]([CH2:76][OH:153])[OH:162])[O:224]3)[C@@H:129]([O:219][C@@H:144]3[C@@H:122]([OH:185])[C@@H:134]([O:222][C@@H:145]4[C@@H:123]([OH:186])[C@@H:135]([O:221][C@@H:143]5[C@H:121]([OH:184])[C@@H:133]([O:220][C@@H:142]6[C@H:120]([OH:183])[C@@H:115]([OH:178])[C@H:111]([OH:174])[C@@H:97]([CH2:80][OH:157])[O:210]6)[C@H:113]([OH:176])[C@@H:99]([CH2:83][O:205][C@@H:140]6[C@H:118]([OH:181])[C@@H:114]([OH:177])[C@@H:110]([OH:173])[C@@H:96]([CH2:79][OH:156])[O:209]6)[O:212]5)[C@H:137]([O:228][P:232]([OH:197])([OH:198])=[O:199])[C@@H:127]([C@@H:94]([CH2:81][O:203][C@@H:141]5[C@@H:119]([OH:182])[C@@H:116]([OH:179])[C@H:117]([OH:180])[C@@H:124]([C@H:90]([CH2:75][OH:152])[OH:161])[O:216]5)[OH:165])[O:218]4)[C@H:136]([O:227][P:231]([OH:194])([OH:195])=[O:196])[C@@H:126]([C@H:92]([CH2:77][OH:154])[OH:163])[O:217]3)[C@@H:128]([C@@H:93]([CH2:78][OH:155])[OH:164])[O:225]2)[C@H:130]1[O:226][P:230]([OH:191])([OH:192])=[O:193]
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:CPD0-937
metacycM:CPD0-937
SCHCLYNSYWDAGC-KCTGGQIFSA-D 		galactosyl-(glucosyl)2-(heptosyl)3-Kdo2-lipid A-bisphosphate (E. coli)
Rb2 LPS