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heptanoyl-CoA

PropertiesImage
MNX_IDMNXM1104615 Image of MNXM1104615
referencechebi:78811
formulaC28H44N7O17P3S
global charge-4
mol weight875.681
InChIKeyCHVYGJMBUXUTSX-SVHODSNWSA-J
InChIInChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,21-,22-,23+,27-/m1/s1
SMILESCCCCCCC(=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/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1 Image of MNXM1104615
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][C:19](=[O:37])[S:56][CH2:12][CH2:11][N:30]=[C:18]([CH2:9][CH2:10][N:31]=[C:26]([C@@H:23]([C:28]([CH3:2])([CH3:3])[CH2:14][O:49][P:55]([OH:46])(=[O:47])[O:52][P:54]([OH:44])(=[O:45])[O:48][CH2:13][C@@H:17]1[C@@H:22]([O:51][P:53]([OH:41])([OH:42])=[O:43])[C@@H:21]([OH:38])[C@H:27]([N:35]2[CH:16]=[N:34][C:20]3=[C:24]([NH2:29])[N:32]=[CH:15][N:33]=[C:25]32)[O:50]1)[OH:39])[OH:40])[OH:36]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)16
in models (compartimentalized) 12
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:78811
chebi:78811
CHVYGJMBUXUTSX-SVHODSNWSA-J 		heptanoyl-CoA
enanthyl-CoA(4-)
heptanoyl-CoA(4-)
heptanoyl-coenzyme A(4-)

lipidmaps:LMFA07050326
lipidmapsM:LMFA07050326
CHVYGJMBUXUTSX-SVHODSNWSA-N 		Enanthyl-CoA
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(heptanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
C7:0-CoA
CoA 7:0
Heptanoyl-CoA
enanthyl-CoA
enanthyl-coenzyme A
heptanoyl-CoA

bigg.metabolite:M02107
biggM:M02107
bigg.metabolite:hepcoa
biggM:hepcoa
CHVYGJMBUXUTSX-SVHODSNWSA-J 		Heptanoyl Coenzyme A

sabiork.compound:23183
sabiorkM:23183
CHVYGJMBUXUTSX-SVHODSNWSA-N 		Heptanoyl-CoA
hmdb:HMDB0012969
CHVYGJMBUXUTSX-SVHODSNWSA-J 		Heptanoyl-CoA
2-Methyloctanoyl CoA, 21
2-Methyloctanoyl coenzyme A, 21
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(heptanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(heptanoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(heptanoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

vmhM:M02107
vmhmetabolite:M02107
CHVYGJMBUXUTSX-SVHODSNWSA-J 		Heptanoyl-CoA
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phospho

metacyc.compound:CPD-14432
metacycM:CPD-14432
seed.compound:cpd35246
seedM:cpd35246
SLM:000389754
slm:000389754
CHVYGJMBUXUTSX-SVHODSNWSA-J 		heptanoyl-CoA

CHEBI:37283
chebi:37283
CHVYGJMBUXUTSX-SVHODSNWSA-N 		heptanoyl-CoA
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(heptanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
C7:0-CoA
enanthyl-CoA
enanthyl-coenzyme A

vmhM:hepcoa
vmhmetabolite:hepcoa
CHVYGJMBUXUTSX-SVHODSNWSA-J 		heptanoylcoa
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

hmdb:HMDB12969
biggM:M_M02107
biggM:M_hepcoa
seedM:M_cpd35246
vmhM:M_M02107
vmhM:M_hepcoa 		secondary/obsolete/fantasy identifier