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7-methyl-3-oxooctanoyl-CoA

PropertiesImage
MNX_IDMNXM10424 Image of MNXM10424
referencechebi:15506
formulaC30H50N7O18P3S
global charge0
mol weight921.75
InChIKeyVAMSVBPIVXQTFY-FUEUKBNZSA-N
InChIInChI=1S/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1
SMILESCC(C)CCCC(=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/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1 Image of MNXM10424
SMILES (mnx)[CH3:1][CH:17]([CH3:2])[CH2:6][CH2:5][CH2:7][C:18]([CH2:12][C:21](=[O:40])[S:59][CH2:11][CH2:10][N:32]=[C:20]([CH2:8][CH2:9][N:33]=[C:28]([C@@H:25]([C:30]([CH3:3])([CH3:4])[CH2:14][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:13][C@@H:19]1[C@@H:24]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:23]([OH:41])[C@H:29]([N:37]2[CH:16]=[N:36][C:22]3=[C:26]([NH2:31])[N:34]=[CH:15][N:35]=[C:27]32)[O:53]1)[OH:42])[OH:43])[OH:39])=[O:38]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:15506
chebi:15506
VAMSVBPIVXQTFY-FUEUKBNZSA-N 		7-methyl-3-oxooctanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooctanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
3-keto-7-methyloctanoyl-CoA
3-keto-7-methyloctanoyl-coenzyme A
7-Methyl-3-oxooctanoyl-CoA
7-methyl-3-oxooctanoyl-coenzyme A
S-(7-methyl-3-oxooctanoyl)-coenzyme A

kegg.compound:C03685
keggC:C03685
VAMSVBPIVXQTFY-FUEUKBNZSA-N 		7-Methyl-3-oxooctanoyl-CoA

seed.compound:cpd02316
seedM:cpd02316
VAMSVBPIVXQTFY-FUEUKBNZSA-J 		7-Methyl-3-oxooctanoyl-CoA
7-methyl-3-oxooctanoyl-CoA
[5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-2,2-dimethyl-3-[2-[2-(7-methyl-3-oxo-octanoyl) sulfanylethylcarbamoyl]ethylcarbamoyl]propoxy]-phosphinoyl]oxy- phosphinoyl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid

lipidmaps:LMFA07050277
lipidmapsM:LMFA07050277
VAMSVBPIVXQTFY-FUEUKBNZSA-N 		7-methyl-3-oxooctanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooctanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
3-keto-7-methyloctanoyl-CoA
3-keto-7-methyloctanoyl-coenzyme A
7-methyl-3-oxooctanoyl-coenzyme A
CoA 9:1
O
S-(7-methyl-3-oxooctanoyl)-coenzyme A

metacyc.compound:7-METHYL-3-OXOOCTANOYL-COA
metacycM:7-METHYL-3-OXOOCTANOYL-COA
VAMSVBPIVXQTFY-FUEUKBNZSA-J 		7-methyl-3-oxooctanoyl-CoA
[5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-2,2-dimethyl-3-[2-[2-(7-methyl-3-oxo-octanoyl) sulfanylethylcarbamoyl]ethylcarbamoyl]propoxy]-phosphinoyl]oxy- phosphinoyl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid

chebi:12258
chebi:20792
chebi:2272
keggC:M_C03685
seedM:M_cpd02316 		secondary/obsolete/fantasy identifier