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lithocholoyl-CoA

MNXM729841 is deprecated and replaced by MNXM729839
PropertiesImage
MNX_IDMNXM729839 Image of MNXM729839
referencechebi:87438
formulaC45H70N7O18P3S
global charge-4
mol weight1122.075
InChIKeyMHVCMYOMCROIEL-FYYKUXHTSA-J
InChIInChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,26-,27-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
SMILESC[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
MNX internals
InChI (mnx)InChI=1/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t25-,26-,27-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 Image of MNXM729839
SMILES (mnx)[CH3:1][C@H:25]([CH2:6][CH2:11][C:34](=[O:55])[S:74][CH2:19][CH2:18][N:47]=[C:33]([CH2:14][CH2:17][N:48]=[C:41]([C@@H:38]([C:43]([CH3:2])([CH3:3])[CH2:22][O:67][P:73]([OH:64])(=[O:65])[O:70][P:72]([OH:62])(=[O:63])[O:66][CH2:21][C@@H:32]1[C@@H:37]([O:69][P:71]([OH:59])([OH:60])=[O:61])[C@@H:36]([OH:56])[C@H:42]([N:52]2[CH:24]=[N:51][C:35]3=[C:39]([NH2:46])[N:49]=[CH:23][N:50]=[C:40]32)[O:68]1)[OH:57])[OH:58])[OH:54])[C@H:29]1[CH2:9][CH2:10][C@H:30]2[C@@H:28]3[CH2:8][CH2:7][C@@H:26]4[CH2:20][C@H:27]([OH:53])[CH2:12][CH2:15][C@:44]4([CH3:4])[C@H:31]3[CH2:13][CH2:16][C@:45]12[CH3:5]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)9
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:87438
chebi:87438
MHVCMYOMCROIEL-FYYKUXHTSA-J 		lithocholoyl-CoA
lithocholoyl-CoA(4-)
lithocholoyl-coenzyme A(4-)
lithocholyl-CoA(4-)
lithocholyl-coenzyme A(4-)

sabiork.compound:26974
sabiorkM:26974
kegg.compound:C21449
keggC:C21449
MHVCMYOMCROIEL-FYYKUXHTSA-N 		Lithocholoyl-CoA

metacyc.compound:CPD-10557
metacycM:CPD-10557
seed.compound:cpd22718
seedM:cpd22718
MHVCMYOMCROIEL-JFRVUCCLSA-J 		lithocholoyl-CoA

SLM:000485702
slm:000485702
MHVCMYOMCROIEL-FYYKUXHTSA-J 		lithocholyl-CoA

CHEBI:87769
chebi:87769
MHVCMYOMCROIEL-FYYKUXHTSA-N 		lithocholyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha-hydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
lithocholoyl-CoA
lithocholoyl-coenzyme A
lithocholyl-coenzyme A

keggC:M_C21449
seedM:M_cpd22718 		secondary/obsolete/fantasy identifier