Search MNXref
 Feedback

(3S)-3-hydroxydodecanoyl-CoA

PropertiesImage
MNX_IDMNXM1104711 Image of MNXM1104711
referencechebi:62558
formulaC33H54N7O18P3S
global charge-4
mol weight961.815
InChIKeyIJFLXRCJWPKGKJ-LXIXEQKWSA-J
InChIInChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21-,22+,26+,27+,28-,32+/m0/s1
SMILESCCCCCCCCC[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/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26+,27+,28-,32+/m0/s1 Image of MNXM1104711
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][C@@H:21]([CH2:16][C:24](=[O:43])[S:62][CH2:15][CH2:14][N:35]=[C:23]([CH2:12][CH2:13][N:36]=[C:31]([C@@H:28]([C:33]([CH3:2])([CH3:3])[CH2:18][O:55][P:61]([OH:52])(=[O:53])[O:58][P:60]([OH:50])(=[O:51])[O:54][CH2:17][C@@H:22]1[C@@H:27]([O:57][P:59]([OH:47])([OH:48])=[O:49])[C@@H:26]([OH:44])[C@H:32]([N:40]2[CH:20]=[N:39][C:25]3=[C:29]([NH2:34])[N:37]=[CH:19][N:38]=[C:30]32)[O:56]1)[OH:45])[OH:46])[OH:42])[OH:41]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 12
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:62558
chebi:62558
IJFLXRCJWPKGKJ-LXIXEQKWSA-J 		(3S)-3-hydroxydodecanoyl-CoA
(S)-3-Hydroxydodecanoyl-CoA (4-)
(S)-3-hydroxydodecanoyl-CoA(4-)
(S)-3-hydroxylauroyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

SLM:000001023
slm:000001023
IJFLXRCJWPKGKJ-LXIXEQKWSA-J 		(3S)-hydroxydodecanoyl-CoA

bigg.metabolite:3hddcoa
biggM:3hddcoa
sabiork.compound:2739
sabiorkM:2739
kegg.compound:C05262
keggC:C05262
IJFLXRCJWPKGKJ-LXIXEQKWSA-J
IJFLXRCJWPKGKJ-LXIXEQKWSA-N 		(S)-3-Hydroxydodecanoyl-CoA

seed.compound:cpd03116
seedM:cpd03116
IJFLXRCJWPKGKJ-LXIXEQKWSA-J 		(S)-3-Hydroxydodecanoyl-CoA
(S)-3-hydroxydodecanoyl-CoA
3hddcoa

vmhM:3hddcoa
vmhmetabolite:3hddcoa
vmhM:HC01401
vmhmetabolite:HC01401
IJFLXRCJWPKGKJ-LXIXEQKWSA-J
IJFLXRCJWPKGKJ-LXIXEQKWSA-N 		(S)-3-Hydroxydodecanoyl-CoA
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy

metacyc.compound:CPD0-2107
metacycM:CPD0-2107
IJFLXRCJWPKGKJ-LXIXEQKWSA-J 		(S)-3-hydroxydodecanoyl-CoA

reactome:R-ALL-77252
reactomeM:R-ALL-77252
CHEBI:27668
chebi:27668
IJFLXRCJWPKGKJ-LXIXEQKWSA-N 		(S)-3-hydroxylauroyl-CoA
(S)-3-Hydroxydodecanoyl-CoA
(S)-3-hydroxydodecanoyl-coenzyme A
(S)-3-hydroxylauroyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

lipidmaps:LMFA07050158
lipidmapsM:LMFA07050158
IJFLXRCJWPKGKJ-LXIXEQKWSA-N 		(S)-3-hydroxylauroyl-CoA
(S)-3-hydroxydodecanoyl-coenzyme A
(S)-3-hydroxylauroyl-coenzyme A
3S-hydroxydodecanoyl-CoA
CoA 12:0
O

chebi:18751
chebi:396
biggM:M_3hddcoa
keggC:M_C05262
seedM:M_cpd03116
vmhM:M_3hddcoa
vmhM:M_HC01401 		secondary/obsolete/fantasy identifier