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3-oxohexadecanoyl-CoA

PropertiesImage
MNX_IDMNXM1104713 Image of MNXM1104713
referencechebi:57349
formulaC37H60N7O18P3S
global charge-4
mol weight1015.907
InChIKeyNQMPLXPCRJOSHL-BBECNAHFSA-J
InChIInChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t26-,30-,31-,32+,36-/m1/s1
SMILESCCCCCCCCCCCCCC(=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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32+,36-/m1/s1 Image of MNXM1104713
SMILES (mnx)[CH:1]1([N:38]2[N:39]3=[N:41]([N:43]=[N:40]2)[N:44]([OH:47])=[O:46][O:45]=[N:42]3)[CH2:2][C@H:4]([CH2:32][CH2:25][C:31]([CH2:24][C:30]([CH2:23][CH2:17][C:19]([CH3:18])([CH3:20])[CH:21]([C:16]([CH2:14][CH2:12][CH2:13][C:10]([CH2:9][CH2:7][CH2:8][O:48][PH:63]([O:49][PH:65]([O:50][O:51][O:52][O:53][O:54][O:55][O:56][O:57][O:58][O:59][O:60][O:61][OH:62])=[S:66])=[PH:64])=[CH2:11])=[CH2:15])[CH3:22])(=[CH2:26])[CH3:27])(=[CH2:28])[CH3:29])[C@@H:5]([CH2:33][C:36]([CH3:34])([CH3:35])=[CH2:37])[CH:3]1[CH3:6]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 11
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57349
chebi:57349
NQMPLXPCRJOSHL-BBECNAHFSA-J 		3-oxohexadecanoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
3-oxopalmitoyl-CoA(4-)

bigg.metabolite:3ohdcoa
biggM:3ohdcoa
NQMPLXPCRJOSHL-BBECNAHFSA-J 		3-Oxohexadecanoyl-CoA

sabiork.compound:2736
sabiorkM:2736
NQMPLXPCRJOSHL-BBECNAHFSA-N 		3-Oxopalmitoyl-CoA
3-Ketohexadecanoyl-CoA
3-Ketopalmitoyl-CoA
3-Oxohexadecanoyl-CoA

kegg.compound:C05259
keggC:C05259
NQMPLXPCRJOSHL-BBECNAHFSA-N 		3-Oxopalmitoyl-CoA
3-Ketopalmitoyl-CoA
3-Oxohexadecanoyl-CoA

seed.compound:cpd03114
seedM:cpd03114
NQMPLXPCRJOSHL-BBECNAHFSA-J 		3-Oxopalmitoyl-CoA
3-Ketopalmitoyl-CoA
3-Oxohexadecanoyl-CoA
3-keto-palmitoyl-CoA
3-oxo-palmitoyl-CoA
3-oxohexadecanoyl-CoA
3ohdcoa

lipidmaps:LMFA07050250
lipidmapsM:LMFA07050250
NQMPLXPCRJOSHL-BBECNAHFSA-N 		3-ketopalmitoyl-CoA
3-oxohexadecanoyl-CoA
3-oxopalmitoyl-CoA
CoA 16:1
O

SLM:000000869
slm:000000869
NQMPLXPCRJOSHL-BBECNAHFSA-J 		3-oxohexadecanoyl-CoA

vmhM:3ohdcoa
vmhM:3ohdcoa
vmhmetabolite:3ohdcoa
vmhmetabolite:3ohdcoa
NQMPLXPCRJOSHL-BBECNAHFSA-J 		3-oxopalmitoyl-CoA(4-)
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosp

reactome:R-ALL-77302
reactomeM:R-ALL-77302
CHEBI:15491
chebi:15491
NQMPLXPCRJOSHL-BBECNAHFSA-N 		3-oxopalmitoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
3-Ketopalmitoyl-CoA
3-Oxohexadecanoyl-CoA
3-Oxopalmitoyl-CoA

metacyc.compound:3-OXOPALMITOYL-COA
metacycM:3-OXOPALMITOYL-COA
NQMPLXPCRJOSHL-BBECNAHFSA-J 		3-oxopalmitoyl-CoA
3-ketopalmitoyl-CoA
3-oxohexadecanoyl-CoA

chebi:11875
chebi:1647
chebi:20176
biggM:M_3ohdcoa
keggC:M_C05259
seedM:M_cpd03114
vmhM:M_3ohdcoa 		secondary/obsolete/fantasy identifier