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3-hydroxyoctadecanoyl-CoA

MNXM145830 is deprecated and here replaced by MNXM1363898
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1363898 Image of MNXM1363898
referencechebi:71408
formulaC39H66N7O18P3S
global charge-4
mol weight1045.977
InChIKeyWZMAIEGYXCOYSH-FWBOWLIOSA-J
InChIInChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27?,28-,32-,33-,34+,38-/m1/s1
SMILESCCCCCCCCCCCCCCCC(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/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,32-,33-,34+,38-/m1/s1 Image of MNXM1363898
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][CH2:16][CH2:17][CH:27]([CH2:22][C:30](=[O:49])[S:68][CH2:21][CH2:20][N:41]=[C:29]([CH2:18][CH2:19][N:42]=[C:37]([C@@H:34]([C:39]([CH3:2])([CH3:3])[CH2:24][O:61][P:67]([OH:58])(=[O:59])[O:64][P:66]([OH:56])(=[O:57])[O:60][CH2:23][C@@H:28]1[C@@H:33]([O:63][P:65]([OH:53])([OH:54])=[O:55])[C@@H:32]([OH:50])[C@H:38]([N:46]2[CH:26]=[N:45][C:31]3=[C:35]([NH2:40])[N:43]=[CH:25][N:44]=[C:36]32)[O:62]1)[OH:51])[OH:52])[OH:48])[OH:47]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-548836
reactomeM:R-ALL-548836
CHEBI:71408
chebi:71408
WZMAIEGYXCOYSH-FWBOWLIOSA-J 		3-hydroxyoctadecanoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}
3-hydroxyoctadecanoyl-CoA(4-)
3-hydroxyoctadecanoyl-coenzyme A(4-)
3-hydroxystearoyl-CoA(4-)
3-hydroxystearoyl-coenzyme A(4-)

kegg.compound:C16217
keggC:C16217
WZMAIEGYXCOYSH-FWBOWLIOSA-N 		3-Hydroxyoctadecanoyl-CoA
3-Hydroxystearoyl-CoA
beta-Hydroxystearoyl-CoA

seed.compound:cpd14936
seedM:cpd14936
WZMAIEGYXCOYSH-FWBOWLIOSA-J 		3-Hydroxystearoyl-CoA
3-Hydroxyoctadecanoyl-CoA
C18:0-3HYDROXYCOA
beta-Hydroxystearoyl-CoA

bigg.metabolite:CE2248
biggM:CE2248
WZMAIEGYXCOYSH-FWBOWLIOSA-J 		3-hydroxyoctadecanoyl-CoA(4-)

lipidmaps:LMFA07050223
lipidmapsM:LMFA07050223
WZMAIEGYXCOYSH-FWBOWLIOSA-N 		3-hydroxyoctadecanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-Hydroxyoctadecanoyl-coenzyme A
3-Hydroxystearoyl-CoA
3-hydroxystearoyl-coenzyme A
CoA 18:0
O
beta-Hydroxystearoyl-CoA
beta-Hydroxystearyl-coa

CHEBI:50583
chebi:50583
WZMAIEGYXCOYSH-FWBOWLIOSA-N 		3-hydroxyoctadecanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-Hydroxyoctadecanoyl-coenzyme A
3-Hydroxystearoyl-CoA
3-hydroxystearoyl-coenzyme A
beta-Hydroxystearoyl-CoA
beta-Hydroxystearyl-coa

vmhM:CE2248
vmhmetabolite:CE2248
WZMAIEGYXCOYSH-FWBOWLIOSA-J 		3-hydroxyoctadecanoyl-CoA
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

biggM:M_CE2248
keggC:M_C16217
seedM:M_cpd14936
vmhM:M_CE2248 		secondary/obsolete/fantasy identifier