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pentadecanoyl-CoA

MNXM7627 is deprecated and here replaced by MNXM1370960
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1370960 Image of MNXM1370960
referencechebi:74309
formulaC36H60N7O17P3S
global charge-4
mol weight987.897
InChIKeyVLBCUOVMSMAIJC-VTINEICCSA-J
InChIInChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t25-,29-,30-,31+,35-/m1/s1
SMILESCCCCCCCCCCCCCCC(=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/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m1/s1 Image of MNXM1370960
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][C:27](=[O:45])[S:64][CH2:20][CH2:19][N:38]=[C:26]([CH2:17][CH2:18][N:39]=[C:34]([C@@H:31]([C:36]([CH3:2])([CH3:3])[CH2:22][O:57][P:63]([OH:54])(=[O:55])[O:60][P:62]([OH:52])(=[O:53])[O:56][CH2:21][C@@H:25]1[C@@H:30]([O:59][P:61]([OH:49])([OH:50])=[O:51])[C@@H:29]([OH:46])[C@H:35]([N:43]2[CH:24]=[N:42][C:28]3=[C:32]([NH2:37])[N:40]=[CH:23][N:41]=[C:33]32)[O:58]1)[OH:47])[OH:48])[OH:44]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)15
in models (compartimentalized) 16
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:74309
chebi:74309
VLBCUOVMSMAIJC-VTINEICCSA-J 		pentadecanoyl-CoA
3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentadecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)
pentadecanoyl-CoA(4-)
pentadecanoyl-coenzyme A(4-)

bigg.metabolite:ptdcacoa
biggM:ptdcacoa
VLBCUOVMSMAIJC-VTINEICCSA-J 		Pentadecanoyl Coenzyme A
hmdb:HMDB0060165
VLBCUOVMSMAIJC-VTINEICCSA-J 		Pentadecanoyl Coenzyme A
(2S)-4-({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(pentadecanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid
(2S)-4-[({[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-(pentadecanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

vmhM:ptdcacoa
vmhmetabolite:ptdcacoa
VLBCUOVMSMAIJC-VTINEICCSA-J 		pentadecanoyl Coenzyme A

metacyc.compound:CPD-14724
metacycM:CPD-14724
seed.compound:cpd34011
seedM:cpd34011
SLM:000000630
slm:000000630
VLBCUOVMSMAIJC-VTINEICCSA-J 		pentadecanoyl-CoA

CHEBI:74574
chebi:74574
VLBCUOVMSMAIJC-VTINEICCSA-N 		pentadecanoyl-CoA
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentadecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)
pentadecanoyl-coenzyme A

hmdb:HMDB60165
biggM:M_ptdcacoa
seedM:M_cpd34011
vmhM:M_ptdcacoa 		secondary/obsolete/fantasy identifier