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(2E)-octadecenoyl-CoA

MNXM954 is deprecated and here replaced by MNXM1104783
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1104783 Image of MNXM1104783
referencechebi:71412
formulaC39H64N7O17P3S
global charge-4
mol weight1027.962
InChIKeyNBCCUIHOHUKBMK-ZDDAFBBHSA-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/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b19-18+/t28-,32-,33-,34+,38-/m1/s1
SMILESCCCCCCCCCCCCCCC/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/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/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/m1/s1 Image of MNXM1104783
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: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)20
in models (compartimentalized) 24
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-548809
reactomeM:R-ALL-548809
CHEBI:71412
chebi:71412
NBCCUIHOHUKBMK-ZDDAFBBHSA-J 		(2E)-octadecenoyl-CoA
(2E)-octadec-2-enoyl-CoA(4-)
(2E)-octadec-2-enoyl-coenzyme A(4-)
(2E)-octadecenoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-octadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
trans-2-octadecenoyl-CoA(4-)
trans-2-octadecenoyl-coenzyme A(4-)

seed.compound:cpd14937
seedM:cpd14937
NBCCUIHOHUKBMK-ZDDAFBBHSA-J 		(2E)-Octadecenoyl-CoA
(2E)-octadec-2-enoyl-CoA
(2E)-octadecenoyl-CoA
od2coa
trans-2,3-dihydro-stearenoyl-CoA
trans-Octadec-2-enoyl-CoA
trans-octadec-2-enoyl-CoA

kegg.compound:C16218
keggC:C16218
NBCCUIHOHUKBMK-ZDDAFBBHSA-N 		(2E)-Octadecenoyl-CoA
trans-Octadec-2-enoyl-CoA

metacyc.compound:CPD-10262
metacycM:CPD-10262
NBCCUIHOHUKBMK-ZDDAFBBHSA-J 		(2E)-octadec-2-enoyl-CoA
trans-2,3-dihydro-stearenoyl-CoA
trans-octadec-2-enoyl-CoA

SLM:000000817
slm:000000817
NBCCUIHOHUKBMK-ZDDAFBBHSA-J 		(2E)-octadecenoyl-CoA
hmdb:HMDB0062633
NBCCUIHOHUKBMK-ZDDAFBBHSA-N 		Trans-2-octadecenoyl-CoA
(2E)-Octadecenoyl-CoA
(e)-2-Octadecenoyl-CoA
(e)-2-Octadecenoyl-coenzyme A
(e)-Octadec-2-enoyl-CoA
(e)-Octadec-2-enoyl-coenzyme A
trans-Octadec-2-enoyl-CoA
trans-Octadec-2-enoyl-coenzyme A
trans-octadec-2-enoyl-coa
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-octadec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

bigg.metabolite:od2coa
biggM:od2coa
NBCCUIHOHUKBMK-ZDDAFBBHSA-J 		Trans-Octadec-2-enoyl-CoA

sabiork.compound:18861
sabiorkM:18861
NBCCUIHOHUKBMK-ZDDAFBBHSA-N 		trans-2-Octadecenoyl-CoA

lipidmaps:LMFA07050385
lipidmapsM:LMFA07050385
NBCCUIHOHUKBMK-ZDDAFBBHSA-N 		trans-2-octadecenoyl-CoA
(2E)-Octadecenoyl-CoA
(E)-2-octadecenoyl-CoA
(E)-2-octadecenoyl-coenzyme A
(E)-octadec-2-enoyl-CoA
(E)-octadec-2-enoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-octadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
CoA 18:1
trans-octadec-2-enoyl-CoA
trans-octadec-2-enoyl-coenzyme A

CHEBI:50570
chebi:50570
NBCCUIHOHUKBMK-ZDDAFBBHSA-N 		trans-2-octadecenoyl-CoA
(2E)-Octadecenoyl-CoA
(E)-2-octadecenoyl-CoA
(E)-2-octadecenoyl-coenzyme A
(E)-octadec-2-enoyl-CoA
(E)-octadec-2-enoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-octadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
trans-Octadec-2-enoyl-CoA
trans-octadec-2-enoyl-CoA
trans-octadec-2-enoyl-coenzyme A

vmhM:od2coa
vmhmetabolite:od2coa
NBCCUIHOHUKBMK-ZDDAFBBHSA-J 		trans-Octadec-2-enoyl-CoA
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-octadec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]pho

hmdb:HMDB62633
biggM:M_od2coa
keggC:M_C16218
seedM:M_cpd14937
vmhM:M_od2coa 		secondary/obsolete/fantasy identifier