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3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA

PropertiesImage
MNX_IDMNXM1104611 Image of MNXM1104611
referencekeggC:C11947
formulaC31H52N7O18P3S
global charge0
mol weight935.777
InChIKeyLQMGDAUBYDSVAK-VEQIRKQXSA-N
InChIInChI=1S/C31H52N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18-20,23-25,29,39,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18?,19?,20-,23-,24-,25+,29-/m1/s1
SMILESC=C(CC(O)C(C)C(=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)C(C)C
MNX internals
InChI (mnx)InChI=1/C31H52N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18-20,23-25,29,39,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18?,19?,20-,23-,24-,25+,29-/m1/s1 Image of MNXM1104611
SMILES (mnx)[CH3:1][CH:16]([CH3:2])[C:17](=[CH2:3])[CH2:11][CH:19]([CH:18]([CH3:4])[C:30](=[O:44])[S:60][CH2:10][CH2:9][N:33]=[C:21]([CH2:7][CH2:8][N:34]=[C:28]([C@@H:25]([C:31]([CH3:5])([CH3:6])[CH2:13][O:53][P:59]([OH:50])(=[O:51])[O:56][P:58]([OH:48])(=[O:49])[O:52][CH2:12][C@@H:20]1[C@@H:24]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:23]([OH:41])[C@H:29]([N:38]2[CH:15]=[N:37][C:22]3=[C:26]([NH2:32])[N:35]=[CH:14][N:36]=[C:27]32)[O:54]1)[OH:42])[OH:43])[OH:40])[OH:39]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 7
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:3h26dm5coa
biggM:3h26dm5coa
seed.compound:cpd08744
seedM:cpd08744
kegg.compound:C11947
keggC:C11947
LQMGDAUBYDSVAK-VEQIRKQXSA-J
LQMGDAUBYDSVAK-VEQIRKQXSA-N 		3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA

lipidmaps:LMFA07050205
lipidmapsM:LMFA07050205
LQMGDAUBYDSVAK-VEQIRKQXSA-N 		3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA
CoA 10:1
O
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxy-2,6-dimethyl-5-methylideneheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
hmdb:HMDB0004601
LQMGDAUBYDSVAK-VEQIRKQXSA-N 		3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxy-2,6-dimethyl-5-methylideneheptanethioate
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxy-2,6-dimethyl-5-methylideneheptanethioic acid
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxy-2,6-dimethyl-5-methylideneheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxy-2,6-dimethyl-5-methylideneheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

vmhM:3h26dm5coa
vmhmetabolite:3h26dm5coa
LQMGDAUBYDSVAK-VEQIRKQXSA-J 		3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxy-2,6-dimethyl-5-methylideneheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carb

hmdb:HMDB04601
biggM:M_3h26dm5coa
keggC:M_C11947
seedM:M_cpd08744
vmhM:M_3h26dm5coa 		secondary/obsolete/fantasy identifier