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3-Oxo-(2S)-Methylisocapryloyl Coenzyme A

PropertiesImageOccurences in reactions
MNX_IDMNXM1101993Image of MNXM1101993
#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 2
formulaC30H46N7O18P3S
charge-4
mass917.18548
referencebiggM:CE4796
InChIKeyRVEAGMLBRLLBNX-HWTJIFIXSA-J
InChIInChI=1S/C30H50N7O18P3S/c1-16(2)6-7-18(38)17(3)29(43)59-11-10-32-20(39)8-9-33-27(42)24(41)30(4,5)13-52-58(49,50)55-57(47,48)51-12-19-23(54-56(44,45)46)22(40)28(53-19)37-15-36-21-25(31)34-14-35-26(21)37/h14-17,19,22-24,28,40-41H,6-13H2,1-5H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t17-,19+,22-,23-,24-,28+/m1/s1
SMILESCC(C)CCC(=O)[C@@H](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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
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Similar chemical compounds in external resources
IdentifierDescription
bigg.metabolite:CE4796
biggM:CE4796
3-Oxo-(2S)-Methylisocapryloyl Coenzyme A
hmdb:HMDB0060156 3-oxo-(2S)-Methylisocapryloyl-CoA
(2S)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(2R)-2,6-dimethyl-3-oxoheptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid
(2S)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(2R)-2,6-dimethyl-3-oxoheptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid
hmdb:HMDB60156
biggM:M_CE4796
secondary/obsolete/fantasy identifier