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(2E,9Z)-octadecadienoyl-CoA

MNXM146681 is deprecated and here replaced by MNXM1101947
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1101947 Image of MNXM1101947
referencechebi:77553
formulaC39H62N7O17P3S
global charge-4
mol weight1025.946
InChIKeyREOYMONHGHULEY-PPSVNWDXSA-J
InChIInChI=1S/C39H66N7O17P3S/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/h11-12,18-19,26-28,32-34,38,49-50H,4-10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1
SMILESCCCCCCCC/C=C\CCCCC/C=C/C(=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/C39H66N7O17P3S/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/h11-12,18-19,26-28,32-34,38,49-50H,4-10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1 Image of MNXM1101947
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]/[CH:11]=[CH:12]\[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]/[CH:18]=[CH: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)8
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:77553
chebi:77553
REOYMONHGHULEY-PPSVNWDXSA-J 		(2E,9Z)-octadecadienoyl-CoA
(2E,9Z)-octadecadienoyl-CoA(4-)
(2E,9Z)-octadecadienoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,9Z)-octadeca-2,9-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}

metacyc.compound:CPD-19172
metacycM:CPD-19172
REOYMONHGHULEY-PPSVNWDXSA-J 		(2E,9Z)-octadec-2,9-enoyl-CoA
(2E,9Z)-octadecenoyl-CoA
18:2-Delta2,Delta9-CoA
2-trans,9-cis-octadecenoyl-CoA

SLM:000389517
slm:000389517
REOYMONHGHULEY-PPSVNWDXSA-J 		(2E,9Z)-octadecadienoyl-CoA

CHEBI:78187
chebi:78187
REOYMONHGHULEY-PPSVNWDXSA-N 		(2E,9Z)-octadecadienoyl-CoA
(2E,9Z)-octadecadienoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,9Z)-octadeca-2,9-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}

lipidmaps:LMFA07050414
lipidmapsM:LMFA07050414
REOYMONHGHULEY-PPSVNWDXSA-N 		(2E,9Z)-octadecadienoyl-CoA
CoA 18:2

seed.compound:cpd31963
seedM:cpd31963
REOYMONHGHULEY-PPSVNWDXSA-J 		(2E,9Z)-octadecenoyl-CoA
18:2-delta2,delta9-CoA
2-trans,9-cis-octadecenoyl-CoA

sabiork.compound:18777
sabiorkM:18777
REOYMONHGHULEY-PPSVNWDXSA-J 		2-trans-9-trans-Octadecendienoyl-CoA
(2E,9Z)-Octadecenoyl-CoA

bigg.metabolite:HC10856
biggM:HC10856
vmhM:HC10856
vmhmetabolite:HC10856
REOYMONHGHULEY-PPSVNWDXSA-J 		Trans,Cis-Octadeca-2,9-Dienoyl Coenzyme A

bigg.metabolite:CE5162
biggM:CE5162
REOYMONHGHULEY-PPSVNWDXSA-J 		Trans,cis-2,9-octadecadienoyl-CoA

vmhM:CE5162
vmhmetabolite:CE5162
REOYMONHGHULEY-PPSVNWDXSA-J 		trans,cis-2,9-octadecadienoyl-CoA

biggM:M_CE5162
biggM:M_HC10856
seedM:M_cpd31963
vmhM:M_CE5162
vmhM:M_HC10856 		secondary/obsolete/fantasy identifier