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pentanoyl-CoA

PropertiesImage
MNX_IDMNXM1104372 Image of MNXM1104372
referencechebi:57389
formulaC26H40N7O17P3S
global charge-4
mol weight847.627
InChIKeyRXUATCUKICAIOA-ZMHDXICWSA-J
InChIInChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1
SMILESCCCCC(=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/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1 Image of MNXM1104372
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][C:17](=[O:35])[S:54][CH2:10][CH2:9][N:28]=[C:16]([CH2:7][CH2:8][N:29]=[C:24]([C@@H:21]([C:26]([CH3:2])([CH3:3])[CH2:12][O:47][P:53]([OH:44])(=[O:45])[O:50][P:52]([OH:42])(=[O:43])[O:46][CH2:11][C@@H:15]1[C@@H:20]([O:49][P:51]([OH:39])([OH:40])=[O:41])[C@@H:19]([OH:36])[C@H:25]([N:33]2[CH:14]=[N:32][C:18]3=[C:22]([NH2:27])[N:30]=[CH:13][N:31]=[C:23]32)[O:48]1)[OH:37])[OH:38])[OH:34]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)23
in models (compartimentalized) 12
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57389
chebi:57389
RXUATCUKICAIOA-ZMHDXICWSA-J 		pentanoyl-CoA
3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)
S-valeryl-CoA(4-)
S-valeryl-coenzyme A(4-)
pentanoyl-CoA tetraanion
pentanoyl-CoA(4-)
pentanoyl-coenzyme A(4-)
valeryl-CoA(4-)
valeryl-coenzyme A(4-)

bigg.metabolite:M02694
biggM:M02694
bigg.metabolite:pentcoa
biggM:pentcoa
RXUATCUKICAIOA-ZMHDXICWSA-J 		Pentanoyl Coenzyme A

vmhM:M02694
vmhmetabolite:M02694
RXUATCUKICAIOA-ZMHDXICWSA-J 		Pentanoyl Coenzyme A
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(pentanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]ox

sabiork.compound:5299
sabiorkM:5299
RXUATCUKICAIOA-ZMHDXICWSA-N 		Pentanoyl-CoA

seed.compound:cpd00660
seedM:cpd00660
RXUATCUKICAIOA-ZMHDXICWSA-J 		Pentanoyl-CoA
C5:0-COA
Valeryl-coenzyme A
n-valeryl-CoA
pentanoyl-CoA
valeryl-CoA
hmdb:HMDB0013037
RXUATCUKICAIOA-ZMHDXICWSA-J 		Pentanoyl-CoA
Pentanoyl-coenzyme A
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(pentanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(pentanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

kegg.compound:C00888
keggC:C00888
RXUATCUKICAIOA-ZMHDXICWSA-N 		Pentanoyl-CoA
Valeryl-coenzyme A

sabiork.compound:25269
sabiorkM:25269
RXUATCUKICAIOA-ZMHDXICWSA-J 		n-Valeryl-CoA
Valeryl-CoA

SLM:000389752
slm:000389752
RXUATCUKICAIOA-ZMHDXICWSA-J 		pentanoyl-CoA

lipidmaps:LMFA07050362
lipidmapsM:LMFA07050362
RXUATCUKICAIOA-ZMHDXICWSA-N 		pentanoyl-CoA
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)
5:0-CoA
C5:0-CoA
CoA 5:0
S-Valeryl-coenzym-A
S-valeryl-CoA
S-valeryl-coenzyme-A
coenzyme A S-pentanoate
pentanoyl-coenzyme A
valeryl-CoA
valeryl-coenzyme A

CHEBI:15536
chebi:15536
RXUATCUKICAIOA-ZMHDXICWSA-N 		pentanoyl-CoA
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)
5:0-CoA
C5:0-CoA
Pentanoyl-CoA
S-Valeryl-coenzym-A
S-valeryl-CoA
S-valeryl-coenzyme-A
Valeryl-coenzyme A
coenzyme A S-pentanoate
pentanoyl-coenzyme A
valeryl-CoA
valeryl-coenzyme A

metacyc.compound:PENTANOYLCOA-CPD
metacycM:PENTANOYLCOA-CPD
RXUATCUKICAIOA-ZMHDXICWSA-J 		pentanoyl-CoA
Valeryl-coenzyme A
n-valeryl-CoA
valeryl-CoA

vmhM:pentcoa
vmhmetabolite:pentcoa
RXUATCUKICAIOA-ZMHDXICWSA-J 		pentanoylcoa
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

hmdb:HMDB13037
chebi:14752
chebi:25893
chebi:7981
biggM:M_M02694
biggM:M_pentcoa
keggC:M_C00888
seedM:M_cpd00660
vmhM:M_M02694
vmhM:M_pentcoa 		secondary/obsolete/fantasy identifier