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(3S)-hydroxyhexanoyl-CoA

MNXM757 is deprecated and here replaced by MNXM1104721
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1104721 Image of MNXM1104721
referencechebi:62075
formulaC27H42N7O18P3S
global charge-4
mol weight877.653
InChIKeyVAAHKRMGOFIORX-IKTBLOROSA-J
InChIInChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,16+,20+,21+,22-,26+/m0/s1
SMILESCCC[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/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/m0/s1 Image of MNXM1104721
SMILES (mnx)[CH3:1][CH2:4][CH2:5][C@@H:15]([CH2:10][C:18](=[O:37])[S:56][CH2:9][CH2:8][N:29]=[C:17]([CH2:6][CH2:7][N:30]=[C:25]([C@@H:22]([C:27]([CH3:2])([CH3:3])[CH2:12][O:49][P:55]([OH:46])(=[O:47])[O:52][P:54]([OH:44])(=[O:45])[O:48][CH2:11][C@@H:16]1[C@@H:21]([O:51][P:53]([OH:41])([OH:42])=[O:43])[C@@H:20]([OH:38])[C@H:26]([N:34]2[CH:14]=[N:33][C:19]3=[C:23]([NH2:28])[N:31]=[CH:13][N:32]=[C:24]32)[O:50]1)[OH:39])[OH:40])[OH:36])[OH:35]
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:62075
chebi:62075
VAAHKRMGOFIORX-IKTBLOROSA-J 		(3S)-hydroxyhexanoyl-CoA
(S)-3-hydroxyhexanoyl-CoA(4-)
(S)-3-hydroxyhexanoyl-coenzyme A(4-)
3-OH-hexanoyl-CoA(4-)
3-hydroxyhexanoyl-CoA(4-)
OH-hexanoyl-CoA(4-)

SLM:000001030
slm:000001030
VAAHKRMGOFIORX-IKTBLOROSA-J 		(3S)-hydroxyhexanoyl-CoA

bigg.metabolite:3hhcoa
biggM:3hhcoa
vmhM:3hhcoa
vmhmetabolite:3hhcoa
VAAHKRMGOFIORX-IKTBLOROSA-J 		(S)-3-Hydroxyhexanoyl-CoA

sabiork.compound:2745
sabiorkM:2745
VAAHKRMGOFIORX-IKTBLOROSA-N 		(S)-3-Hydroxyhexanoyl-CoA
(S)-Hydroxyhexanoyl-CoA

reactome:R-ALL-77322
reactomeM:R-ALL-77322
CHEBI:28276
chebi:28276
VAAHKRMGOFIORX-IKTBLOROSA-N 		(S)-3-hydroxyhexanoyl-CoA
(S)-3-Hydroxyhexanoyl-CoA
(S)-3-hydroxycaproyl-CoA
(S)-3-hydroxycaproyl-coenzyme A
(S)-Hydroxyhexanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-hydroxyhexanoyl-coenzyme A

lipidmaps:LMFA07050156
lipidmapsM:LMFA07050156
VAAHKRMGOFIORX-IKTBLOROSA-N 		(S)-3-hydroxyhexanoyl-CoA
(S)-3-hydroxycaproyl-CoA
(S)-3-hydroxycaproyl-coenzyme A
3-hydroxyhexanoyl-coenzyme A
3S-hydroxyhexanoyl-CoA
CoA 6:0
O

metacyc.compound:OH-HEXANOYL-COA
metacycM:OH-HEXANOYL-COA
VAAHKRMGOFIORX-IKTBLOROSA-J 		(S)-3-hydroxyhexanoyl-CoA
3-OH-hexanoyl-CoA
OH-hexanoyl-CoA
hmdb:HMDB0003942
VAAHKRMGOFIORX-IKTBLOROSA-N 		(S)-Hydroxyhexanoyl-CoA
(S)-3-Hydroxycaproyl-CoA
(S)-3-Hydroxycaproyl-coenzyme A
(S)-3-Hydroxyhexanoyl-CoA
(S)-hydroxyhexanoyl-coa
3-Hydroxyhexanoyl-coenzyme A
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

kegg.compound:C05268
keggC:C05268
VAAHKRMGOFIORX-IKTBLOROSA-N 		(S)-Hydroxyhexanoyl-CoA
(S)-3-Hydroxyhexanoyl-CoA

seed.compound:cpd03122
seedM:cpd03122
VAAHKRMGOFIORX-IKTBLOROSA-J 		(S)-Hydroxyhexanoyl-CoA
(S)-3-Hydroxyhexanoyl-CoA
(S)-3-hydroxyhexanoyl-CoA
3-OH-hexanoyl-CoA
3hhcoa
OH-hexanoyl-CoA

vmhM:HC01407
vmhmetabolite:HC01407
VAAHKRMGOFIORX-IKTBLOROSA-J 		(S)-Hydroxyhexanoyl-CoA
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxyhexa

bigg.metabolite:HC01407
biggM:HC01407
VAAHKRMGOFIORX-IKTBLOROSA-J 		3S-Hydroxy-Hexanoyl Coenzyme A

hmdb:HMDB03942
chebi:18780
chebi:419
biggM:M_3hhcoa
biggM:M_HC01407
keggC:M_C05268
seedM:M_cpd03122
vmhM:M_3hhcoa
vmhM:M_HC01407 		secondary/obsolete/fantasy identifier