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(3S)-hydroxyhexadecanoyl-CoA

PropertiesImage
MNX_IDMNXM1364270 Image of MNXM1364270
referencechebi:62613
formulaC37H62N7O18P3S
global charge-4
mol weight1017.923
InChIKeyDEHLMTDDPWDRDR-BCIKBWLNSA-J
InChIInChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t25-,26+,30+,31+,32-,36+/m0/s1
SMILESCCCCCCCCCCCCC[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/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26+,30+,31+,32-,36+/m0/s1 Image of MNXM1364270
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][C@@H:25]([CH2:20][C:28](=[O:47])[S:66][CH2:19][CH2:18][N:39]=[C:27]([CH2:16][CH2:17][N:40]=[C:35]([C@@H:32]([C:37]([CH3:2])([CH3:3])[CH2:22][O:59][P:65]([OH:56])(=[O:57])[O:62][P:64]([OH:54])(=[O:55])[O:58][CH2:21][C@@H:26]1[C@@H:31]([O:61][P:63]([OH:51])([OH:52])=[O:53])[C@@H:30]([OH:48])[C@H:36]([N:44]2[CH:24]=[N:43][C:29]3=[C:33]([NH2:38])[N:41]=[CH:23][N:42]=[C:34]32)[O:60]1)[OH:49])[OH:50])[OH:46])[OH:45]
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:62613
chebi:62613
DEHLMTDDPWDRDR-BCIKBWLNSA-J 		(3S)-hydroxyhexadecanoyl-CoA
(S)-3-hydroxypalmitoyl-CoA(4-)
(SS)-3-hydroxyhexadecanoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

SLM:000000868
slm:000000868
DEHLMTDDPWDRDR-BCIKBWLNSA-J 		(3S)-hydroxyhexadecanoyl-CoA

bigg.metabolite:3hhdcoa
biggM:3hhdcoa
sabiork.compound:2735
sabiorkM:2735
kegg.compound:C05258
keggC:C05258
DEHLMTDDPWDRDR-BCIKBWLNSA-J
DEHLMTDDPWDRDR-BCIKBWLNSA-N 		(S)-3-Hydroxyhexadecanoyl-CoA

seed.compound:cpd03113
seedM:cpd03113
DEHLMTDDPWDRDR-BCIKBWLNSA-J 		(S)-3-Hydroxyhexadecanoyl-CoA
(S)-3-hydroxyhexadecanoyl-CoA
(S)-3-hydroxypalmitoyl-CoA
3S-hydroxyhexadecanoyl-AoA
3hhdcoa

vmhM:HC01397
vmhmetabolite:HC01397
DEHLMTDDPWDRDR-BCIKBWLNSA-J 		(S)-3-Hydroxyhexadecanoyl-CoA
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropo

metacyc.compound:CPD0-2232
metacycM:CPD0-2232
DEHLMTDDPWDRDR-BCIKBWLNSA-J 		(S)-3-hydroxyhexadecanoyl-CoA
(S)-3-hydroxypalmitoyl-CoA
3S-hydroxyhexadecanoyl-AoA

reactome:R-ALL-77300
reactomeM:R-ALL-77300
CHEBI:27402
chebi:27402
DEHLMTDDPWDRDR-BCIKBWLNSA-N 		(S)-3-hydroxypalmitoyl-CoA
(S)-3-Hydroxyhexadecanoyl-CoA
(S)-3-hydroxyhexadecanoyl-coenzyme A
(S)-3-hydroxypalmitoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

lipidmaps:LMFA07050161
lipidmapsM:LMFA07050161
DEHLMTDDPWDRDR-BCIKBWLNSA-N 		(S)-3-hydroxypalmitoyl-CoA
(S)-3-hydroxyhexadecanoyl-coenzyme A
(S)-3-hydroxypalmitoyl-coenzyme A
3S-hydroxyhexadecanoyl-CoA
CoA 16:0
O

bigg.metabolite:HC01397
biggM:HC01397
DEHLMTDDPWDRDR-BCIKBWLNSA-J 		3S-Hydroxyhexadecanoyl Coenzyme A

chebi:18752
chebi:397
biggM:M_3hhdcoa
biggM:M_HC01397
keggC:M_C05258
seedM:M_cpd03113
vmhM:M_HC01397 		secondary/obsolete/fantasy identifier