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3-hydroxyicosanoyl-CoA

MNXM36530 is deprecated and here replaced by MNXM1363908
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1363908 Image of MNXM1363908
referencechebi:71455
formulaC41H70N7O18P3S
global charge-4
mol weight1074.031
InChIKeyKNSVYMFEJLUJST-MJMSVFGZSA-J
InChIInChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t29?,30-,34-,35-,36+,40-/m1/s1
SMILESCCCCCCCCCCCCCCCCCC(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/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t29?,30-,34-,35-,36+,40-/m1/s1 Image of MNXM1363908
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][CH:29]([CH2:24][C:32](=[O:51])[S:70][CH2:23][CH2:22][N:43]=[C:31]([CH2:20][CH2:21][N:44]=[C:39]([C@@H:36]([C:41]([CH3:2])([CH3:3])[CH2:26][O:63][P:69]([OH:60])(=[O:61])[O:66][P:68]([OH:58])(=[O:59])[O:62][CH2:25][C@@H:30]1[C@@H:35]([O:65][P:67]([OH:55])([OH:56])=[O:57])[C@@H:34]([OH:52])[C@H:40]([N:48]2[CH:28]=[N:47][C:33]3=[C:37]([NH2:42])[N:45]=[CH:27][N:46]=[C:38]32)[O:64]1)[OH:53])[OH:54])[OH:50])[OH:49]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:71455
chebi:71455
KNSVYMFEJLUJST-MJMSVFGZSA-J 		3-hydroxyicosanoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyicosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}
3-hydroxyeicosanoyl-CoA(4-)
3-hydroxyeicosanoyl-coenzyme A(4-)
3-hydroxyicosanoyl-CoA(4-)
3-hydroxyicosanoyl-coenzyme A(4-)

bigg.metabolite:CE2247
biggM:CE2247
KNSVYMFEJLUJST-MJMSVFGZSA-J 		3-hydroxyeicosanoyl-CoA (4-)

vmhM:CE2247
vmhmetabolite:CE2247
KNSVYMFEJLUJST-MJMSVFGZSA-J 		3-hydroxyeicosanoyl-CoA
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

CHEBI:52324
chebi:52324
KNSVYMFEJLUJST-MJMSVFGZSA-N 		3-hydroxyicosanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyicosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-hydroxy-C20-CoA
3-hydroxyeicosanoyl-CoA
3-hydroxyeicosanoyl-coenzyme A
3-hydroxyicosanoyl-coenzyme A

lipidmaps:LMFA07050218
lipidmapsM:LMFA07050218
KNSVYMFEJLUJST-MJMSVFGZSA-N 		3-hydroxyicosanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyicosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-hydroxy-C20-CoA
3-hydroxyeicosanoyl-CoA
3-hydroxyeicosanoyl-coenzyme A
3-hydroxyicosanoyl-coenzyme A
CoA 20:0
O

biggM:M_CE2247
vmhM:M_CE2247 		secondary/obsolete/fantasy identifier