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(13Z)-octadecenoyl-CoA(4-)

PropertiesImage
MNX_IDMNXM744513 Image of MNXM744513
referencechebi:232446
formulaC39H64N7O17P3S
global charge-4
mol weight1027.962
InChIKeyHGOXBQJVFQHNGS-OVOPITHZSA-J
InChIInChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h7-8,26-28,32-34,38,49-50H,4-6,9-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b8-7-/t28-,32-,33-,34+,38-/m1/s1
SMILESCCCC/C=C\CCCCCCCCCCCC(=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/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h7-8,26-28,32-34,38,49-50H,4-6,9-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b8-7-/t28-,32-,33-,34+,38-/m1/s1 Image of MNXM744513
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6]/[CH:7]=[CH:8]\[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][C:30](=[O:48])[S:67][CH2:23][CH2:22][N:41]=[C:29]([CH2:20][CH2:21][N:42]=[C:37]([C@@H:34]([C:39]([CH3:2])([CH3:3])[CH2:25][O:60][P:66]([OH:57])(=[O:58])[O:63][P:65]([OH:55])(=[O:56])[O:59][CH2:24][C@@H:28]1[C@@H:33]([O:62][P:64]([OH:52])([OH:53])=[O:54])[C@@H:32]([OH:49])[C@H:38]([N:46]2[CH:27]=[N:45][C:31]3=[C:35]([NH2:40])[N:43]=[CH:26][N:44]=[C:36]32)[O:61]1)[OH:50])[OH:51])[OH:47]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)9
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:232446
chebi:232446
HGOXBQJVFQHNGS-OVOPITHZSA-J 		(13Z)-octadecenoyl-CoA(4-)
(13Z)-octadec-13-enoyl-CoA
cis-13-octadecenoyl-CoA
hmdb:HMDB0301310
HGOXBQJVFQHNGS-OVOPITHZSA-J 		(13Z)-octadec-13-enoyl-CoA
4-({[({[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-(octadec-13-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidate
4-({[({[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-(octadec-13-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidate
4-({[({[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-(octadec-13-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadec-13-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadec-13-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

bigg.metabolite:M00020
biggM:M00020
vmhM:M00020
vmhmetabolite:M00020
HGOXBQJVFQHNGS-FPLPWBNLSA-J
HGOXBQJVFQHNGS-OVOPITHZSA-J 		13Z-Octadecenoyl Coenzyme A

biggM:M_M00020
vmhM:M_M00020 		secondary/obsolete/fantasy identifier