Search MNXref
 Feedback

cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA

MNXM13082 is deprecated and here replaced by MNXM1363886
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1363886 Image of MNXM1363886
referencechebi:29714
formulaC31H50N7O17P3S
global charge0
mol weight917.762
InChIKeyMPYXOYHSKAAPLW-WYTKASLMSA-N
InChIInChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8-/t20-,23-,24-,25?,29-/m1/s1
SMILESC=C(C/C=C(/C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)C(C)C
MNX internals
InChI (mnx)InChI=1/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8-/t20-,23-,24-,25?,29-/m1/s1 Image of MNXM1363886
SMILES (mnx)[CH3:1][CH:17]([CH3:2])[C:18](=[CH2:3])[CH2:7]/[CH:8]=[C:19](/[CH3:4])[C:30](=[O:43])[S:59][CH2:12][CH2:11][N:33]=[C:21]([CH2:9][CH2:10][N:34]=[C:28]([CH:25]([C:31]([CH3:5])([CH3:6])[CH2:14][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:13][C@@H:20]1[C@@H:24]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:23]([OH:40])[C@H:29]([N:38]2[CH:16]=[N:37][C:22]3=[C:26]([NH2:32])[N:35]=[CH:15][N:36]=[C:27]32)[O:53]1)[OH:41])[OH:42])[OH:39]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

envipath:...10d0661bc789
envipathM:...10d0661bc789
CHEBI:29714
chebi:29714
MPYXOYHSKAAPLW-UWVJOHFNSA-N
MPYXOYHSKAAPLW-WYTKASLMSA-N 		cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA
hmdb:HMDB0006530
MPYXOYHSKAAPLW-WYTKASLMSA-N 		trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-({2-[(2-{[(2Z)-2,6-dimethyl-5-methylidenehept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(2Z)-2,6-dimethyl-5-methylidenehept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

hmdb:HMDB06530 		secondary/obsolete/fantasy identifier