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(3S)-hydroxyoctanoyl-CoA

PropertiesImage
MNX_IDMNXM1104724 Image of MNXM1104724
referencechebi:62617
formulaC29H46N7O18P3S
global charge-4
mol weight905.707
InChIKeyATVGTMKWKDUCMS-OTOYJEMWSA-J
InChIInChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,18+,22+,23+,24-,28+/m0/s1
SMILESCCCCC[C@H](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/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22+,23+,24-,28+/m0/s1 Image of MNXM1104724
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][C@@H:17]([CH2:12][C:20](=[O:39])[S:58][CH2:11][CH2:10][N:31]=[C:19]([CH2:8][CH2:9][N:32]=[C:27]([C@@H:24]([C:29]([CH3:2])([CH3:3])[CH2:14][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:13][C@@H:18]1[C@@H:23]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:22]([OH:40])[C@H:28]([N:36]2[CH:16]=[N:35][C:21]3=[C:25]([NH2:30])[N:33]=[CH:15][N:34]=[C:26]32)[O:52]1)[OH:41])[OH:42])[OH:38])[OH:37]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 8
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:62617
chebi:62617
ATVGTMKWKDUCMS-OTOYJEMWSA-J 		(3S)-hydroxyoctanoyl-CoA
(S)-3-hydroxycapryloyl-CoA(4-)
(S)-3-hydroxyoctanoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

metacyc.compound:CPD-22313
metacycM:CPD-22313
ATVGTMKWKDUCMS-OTOYJEMWSA-J 		(3S)-3-hydroxyoctanoyl-CoA
(3S)-3-hydroxycapryloy-CoA
(S)-3-hydroxycapryloy-CoA
(S)-3-hydroxyoctanoyl-CoA

SLM:000001025
slm:000001025
ATVGTMKWKDUCMS-OTOYJEMWSA-J 		(3S)-hydroxyoctanoyl-CoA

bigg.metabolite:3hocoa
biggM:3hocoa
ATVGTMKWKDUCMS-OTOYJEMWSA-J 		(S)-3-Hydroxyoctanoyl-CoA

sabiork.compound:2743
sabiorkM:2743
kegg.compound:C05266
keggC:C05266
ATVGTMKWKDUCMS-OTOYJEMWSA-N 		(S)-3-Hydroxyoctanoyl-CoA
(S)-3-Hydroxycapryloyl-CoA
(S)-Hydroxyoctanoyl-CoA

vmhM:3hocoa
vmhmetabolite:3hocoa
ATVGTMKWKDUCMS-OTOYJEMWSA-N 		(S)-3-Hydroxyoctanoyl-CoA
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy

reactome:R-ALL-77330
reactomeM:R-ALL-77330
CHEBI:28632
chebi:28632
ATVGTMKWKDUCMS-OTOYJEMWSA-N 		(S)-3-hydroxyoctanoyl-CoA
(S)-3-Hydroxycapryloyl-CoA
(S)-3-Hydroxyoctanoyl-CoA
(S)-3-hydroxycapryloyl-coenzyme A
(S)-3-hydroxyoctanoyl-coenzyme A
(S)-Hydroxyoctanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

lipidmaps:LMFA07050160
lipidmapsM:LMFA07050160
ATVGTMKWKDUCMS-OTOYJEMWSA-N 		(S)-3-hydroxyoctanoyl-CoA
(S)-3-hydroxycapryloyl-coenzyme A
(S)-3-hydroxyoctanoyl-coenzyme A
3S-hydroxyoctanoyl-CoA
CoA 8:0
O

seed.compound:cpd03120
seedM:cpd03120
ATVGTMKWKDUCMS-OTOYJEMWSA-J 		(S)-Hydroxyoctanoyl-CoA
(S)-3-Hydroxycapryloyl-CoA
(S)-3-Hydroxyoctanoyl-CoA
(S)-3-hydroxyoctanoyl-CoA
3hocoa

vmhM:HC01405
vmhmetabolite:HC01405
ATVGTMKWKDUCMS-OTOYJEMWSA-J 		(S)-Hydroxyoctanoyl-CoA
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy

bigg.metabolite:HC01405
biggM:HC01405
ATVGTMKWKDUCMS-OTOYJEMWSA-J 		3S-Hydroxy-Octanoyl Coenzyme A

chebi:18750
chebi:18781
chebi:395
chebi:420
biggM:M_3hocoa
biggM:M_HC01405
keggC:M_C05266
seedM:M_cpd03120
vmhM:M_3hocoa
vmhM:M_HC01405 		secondary/obsolete/fantasy identifier