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3-hydroxytetracosanoyl-CoA

MNXM36558 is deprecated and here replaced by MNXM1105747
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1105747 Image of MNXM1105747
referencechebi:52326
formulaC45H82N7O18P3S
global charge0
mol weight1134.171
InChIKeyQIBKBVRVOFIKLN-SBPVGHMXSA-N
InChIInChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33?,34-,38-,39-,40+,44-/m1/s1
SMILESCCCCCCCCCCCCCCCCCCCCCC(O)CC(=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
MNX internals
InChI (mnx)InChI=1/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33?,34-,38-,39-,40+,44-/m1/s1 Image of MNXM1105747
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH:33]([CH2:28][C:36](=[O:55])[S:74][CH2:27][CH2:26][N:47]=[C:35]([CH2:24][CH2:25][N:48]=[C:43]([C@@H:40]([C:45]([CH3:2])([CH3:3])[CH2:30][O:67][P:73]([OH:64])(=[O:65])[O:70][P:72]([OH:62])(=[O:63])[O:66][CH2:29][C@@H:34]1[C@@H:39]([O:69][P:71]([OH:59])([OH:60])=[O:61])[C@@H:38]([OH:56])[C@H:44]([N:52]2[CH:32]=[N:51][C:37]3=[C:41]([NH2:46])[N:49]=[CH:31][N:50]=[C:42]32)[O:68]1)[OH:57])[OH:58])[OH:54])[OH:53]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:52326
chebi:52326
QIBKBVRVOFIKLN-SBPVGHMXSA-N 		3-hydroxytetracosanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxytetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-hydroxy-C24-CoA
3-hydroxytetracosanoyl-coenzyme A

metacyc.compound:CPD-16348
metacycM:CPD-16348
QIBKBVRVOFIKLN-SBPVGHMXSA-J 		3-hydroxytetracosanoyl-CoA

bigg.metabolite:CE2249
biggM:CE2249
QIBKBVRVOFIKLN-SBPVGHMXSA-J 		3-hydroxytetracosanoyl-CoA(4-)

CHEBI:65051
chebi:65051
QIBKBVRVOFIKLN-SBPVGHMXSA-J 		3-hydroxytetracosanoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxytetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}
3-hydroxy-C24-CoA(4-)
3-hydroxytetracosanoyl-CoA (4-)
3-hydroxytetracosanoyl-coenzyme A(4-)

lipidmaps:LMFA07050228
lipidmapsM:LMFA07050228
QIBKBVRVOFIKLN-SBPVGHMXSA-N 		3-hydroxytetracosanoyl-CoA
3-hydroxy-C24-CoA
3-hydroxytetracosanoyl-CoA
3-hydroxytetracosanoyl-coenzyme A
CoA 24:0
O

vmhM:CE2249
vmhmetabolite:CE2249
QIBKBVRVOFIKLN-SBPVGHMXSA-J 		3-hydroxytetracosanoyl-CoA
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

biggM:M_CE2249
vmhM:M_CE2249 		secondary/obsolete/fantasy identifier