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Pseudoecgonyl-CoA

PropertiesImage
MNX_IDMNXM1104762 Image of MNXM1104762
referencekeggC:C12450
formulaC30H49N8O18P3S
global charge0
mol weight934.749
InChIKeyLWFFRRDSDGEAQK-ZSCOKQQMSA-N
InChIInChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t15?,16?,17-,18+,20-,22+,23+,24-,28+/m0/s1
SMILESCN1C2CCC1[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C2
MNX internals
InChI (mnx)InChI=1/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t15?,16?,17-,18+,20-,22+,23+,24-,28+/m0/s1 Image of MNXM1104762
SMILES (mnx)[CH3:1][C:30]([CH3:2])([CH2:12][O:53][P:59]([OH:50])(=[O:51])[O:56][P:58]([OH:48])(=[O:49])[O:52][CH2:11][C@@H:18]1[C@@H:23]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:22]([OH:41])[C@H:28]([N:38]2[CH:14]=[N:36][C:21]3=[C:25]([NH2:31])[N:34]=[CH:13][N:35]=[C:26]32)[O:54]1)[C@H:24]([C:27](=[N:33][CH2:7][CH2:6][C:19](=[N:32][CH2:8][CH2:9][S:60][C:29]([C@H:20]1[CH:16]2[CH2:5][CH2:4][CH:15]([CH2:10][C@@H:17]1[OH:39])[N:37]2[CH3:3])=[O:44])[OH:40])[OH:43])[OH:42]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:pecgoncoa
biggM:pecgoncoa
seed.compound:cpd09201
seedM:cpd09201
CHEBI:32073
chebi:32073
kegg.compound:C12450
keggC:C12450
LWFFRRDSDGEAQK-VISZMWHFSA-N
LWFFRRDSDGEAQK-ZSCOKQQMSA-K
LWFFRRDSDGEAQK-ZSCOKQQMSA-N 		Pseudoecgonyl-CoA
hmdb:HMDB0006403
LWFFRRDSDGEAQK-VISZMWHFSA-N 		Pseudoecgonyl-CoA
Pseudoecgonyl-coenzyme A
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

vmhM:pecgoncoa
vmhmetabolite:pecgoncoa
LWFFRRDSDGEAQK-VISZMWHFSA-K 		Pseudoecgonyl-CoA
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoy

lipidmaps:LMFA07050365
lipidmapsM:LMFA07050365
LWFFRRDSDGEAQK-ZSCOKQQMSA-N 		Pseudoecgonyl-CoA
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]carbonylsulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

hmdb:HMDB06403
biggM:M_pecgoncoa
keggC:M_C12450
seedM:M_cpd09201
vmhM:M_pecgoncoa 		secondary/obsolete/fantasy identifier