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10Z-heptadecenoyl-CoA

MNXM148601 is deprecated and here replaced by MNXM1104006
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1104006 Image of MNXM1104006
referencechebi:180814
formulaC38H62N7O17P3S
global charge-4
mol weight1013.935
InChIKeyKFMWWNZRDBMYES-YGUIASHKSA-J
InChIInChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h9-10,25-27,31-33,37,48-49H,4-8,11-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/b10-9-/t27-,31-,32-,33+,37-/m1/s1
SMILESCCCCCC/C=C\CCCCCCCCC(=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/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h9-10,25-27,31-33,37,48-49H,4-8,11-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b10-9-/t27-,31-,32-,33+,37-/m1/s1 Image of MNXM1104006
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]/[CH:9]=[CH:10]\[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][C:29](=[O:47])[S:66][CH2:22][CH2:21][N:40]=[C:28]([CH2:19][CH2:20][N:41]=[C:36]([C@@H:33]([C:38]([CH3:2])([CH3:3])[CH2:24][O:59][P:65]([OH:56])(=[O:57])[O:62][P:64]([OH:54])(=[O:55])[O:58][CH2:23][C@@H:27]1[C@@H:32]([O:61][P:63]([OH:51])([OH:52])=[O:53])[C@@H:31]([OH:48])[C@H:37]([N:45]2[CH:26]=[N:44][C:30]3=[C:34]([NH2:39])[N:42]=[CH:25][N:43]=[C:35]32)[O:60]1)[OH:49])[OH:50])[OH:46]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)10
in models (compartimentalized) 8
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:180814
chebi:180814
KFMWWNZRDBMYES-YGUIASHKSA-J 		10Z-heptadecenoyl-CoA
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(Z)-heptadec-10-enoyl]sulanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate

metacyc.compound:CPD-15635
metacycM:CPD-15635
seed.compound:cpd32271
seedM:cpd32271
KFMWWNZRDBMYES-YGUIASHKSA-J 		10-cis-heptadecenoyl-CoA
10Z-heptadecenoyl-CoA

bigg.metabolite:M00004
biggM:M00004
vmhM:M00004
vmhmetabolite:M00004
KFMWWNZRDBMYES-YGUIASHKSA-J 		10Z-Heptadecenoyl Coenzyme A
hmdb:HMDB0062213
KFMWWNZRDBMYES-YGUIASHKSA-J 		10Z-heptadecenoyl-CoA
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(heptadec-10-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(heptadec-10-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(heptadec-10-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(heptadec-10-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(heptadec-10-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

hmdb:HMDB62213
biggM:M_M00004
seedM:M_cpd32271
vmhM:M_M00004 		secondary/obsolete/fantasy identifier