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(3R)-3-hydroxydodecanoyl-CoA

PropertiesImage
MNX_IDMNXM4926 Image of MNXM4926
referencechebi:74276
formulaC33H54N7O18P3S
global charge-4
mol weight961.815
InChIKeyIJFLXRCJWPKGKJ-IGYWURMESA-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-/m1/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-/m1/s1 Image of MNXM4926
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)9
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:74276
chebi:74276
IJFLXRCJWPKGKJ-IGYWURMESA-J 		(3R)-3-hydroxydodecanoyl-CoA
(R)-3-hydroxydodecanoyl-CoA(4-)
(R)-3-hydroxydodecanoyl-coenzyme A(4-)
(R)-3-hydroxylauroyl-CoA
(R)-3-hydroxylauroyl-CoA(4-)
(R)-3-hydroxylauroyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxydodecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

seed.compound:cpd32867
seedM:cpd32867
IJFLXRCJWPKGKJ-IGYWURMESA-J 		(3R)-3-hydroxydodecanoyl-CoA
(R)-3-hydroxydodecanoyl-CoA
D-3-hydroxydodecanoyl-CoA

SLM:000399840
slm:000399840
IJFLXRCJWPKGKJ-IGYWURMESA-J 		(3R)-hydroxydodecanoyl-CoA

bigg.metabolite:R_3hddcoa
biggM:R_3hddcoa
sabiork.compound:28587
sabiorkM:28587
IJFLXRCJWPKGKJ-IGYWURMESA-N 		(R)-3-Hydroxydodecanoyl-CoA

seed.compound:cpd16756
seedM:cpd16756 		(R)-3-Hydroxydodecanoyl-CoA
R-3hddcoa

metacyc.compound:CPD-14918
metacycM:CPD-14918
IJFLXRCJWPKGKJ-IGYWURMESA-J 		(R)-3-hydroxydodecanoyl-CoA
(3R)-3-hydroxydodecanoyl-CoA
D-3-hydroxydodecanoyl-CoA

CHEBI:74451
chebi:74451
IJFLXRCJWPKGKJ-IGYWURMESA-N 		(R)-3-hydroxylauroyl-CoA
(R)-3-hydroxydodecanoyl-CoA
(R)-3-hydroxydodecanoyl-coenzyme A
(R)-3-hydroxylauroyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxydodecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

biggM:M_R_3hddcoa
seedM:M_cpd16756
seedM:M_cpd32867 		secondary/obsolete/fantasy identifier