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3-oxo-(9Z-octadecenoyl)-CoA

MNXM150997 is deprecated and here replaced by MNXM1101997
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1101997 Image of MNXM1101997
referencechebi:87695
formulaC39H62N7O18P3S
global charge-4
mol weight1041.945
InChIKeyAVEYYKDEKGJVBU-BPMMELMSSA-J
InChIInChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-26,28,32-34,38,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b12-11-/t28-,32-,33-,34+,38-/m1/s1
SMILESCCCCCCCC/C=C\CCCCCC(=O)CC(=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/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-26,28,32-34,38,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b12-11-/t28-,32-,33-,34+,38-/m1/s1 Image of MNXM1101997
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][C:27]([CH2:22][C:30](=[O:49])[S:68][CH2:21][CH2:20][N:41]=[C:29]([CH2:18][CH2:19][N:42]=[C:37]([C@@H:34]([C:39]([CH3:2])([CH3:3])[CH2:24][O:61][P:67]([OH:58])(=[O:59])[O:64][P:66]([OH:56])(=[O:57])[O:60][CH2:23][C@@H:28]1[C@@H:33]([O:63][P:65]([OH:53])([OH:54])=[O:55])[C@@H:32]([OH:50])[C@H:38]([N:46]2[CH:26]=[N:45][C:31]3=[C:35]([NH2:40])[N:43]=[CH:25][N:44]=[C:36]32)[O:62]1)[OH:51])[OH:52])[OH:48])=[O:47]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)6
in models (compartimentalized) 10
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:87695
chebi:87695
AVEYYKDEKGJVBU-BPMMELMSSA-J 		3-oxo-(9Z-octadecenoyl)-CoA
(9Z)-3-oxooctadecenoyl-CoA(4-)
(9Z)-3-oxooctadecenoyl-coenzyme A(4-)
3-oxooleoyl-CoA(4-)
3-oxooleoyl-coenzyme A(4-)

bigg.metabolite:HC10858
biggM:HC10858
vmhM:HC10858
vmhmetabolite:HC10858
AVEYYKDEKGJVBU-BPMMELMSSA-J 		3-Oxooleoyl Coenzyme A

lipidmaps:LMFA07050416
lipidmapsM:LMFA07050416
AVEYYKDEKGJVBU-BPMMELMSSA-N 		3-Oxooleoyl-CoA
3-oxo-9Z-octadecenoyl-CoA
CoA 18:2
O

metacyc.compound:CPD-19169
metacycM:CPD-19169
AVEYYKDEKGJVBU-BPMMELMSSA-J 		3-oxo-(9Z)-octadecenoyl-CoA
3-oxo-18:1-Delta9-CoA
3-oxo-9-cis-octadecenoyl-CoA

seed.compound:cpd32253
seedM:cpd32253
AVEYYKDEKGJVBU-BPMMELMSSA-J 		3-oxo-(9Z)-octadecenoyl-CoA
3-oxo-18:1-delta9-CoA
3-oxo-9-cis-octadecenoyl-CoA

SLM:000501053
slm:000501053
AVEYYKDEKGJVBU-BPMMELMSSA-J 		3-oxo-(9Z-octadecenoyl)-CoA

bigg.metabolite:CE5160
biggM:CE5160
vmhM:CE5160
vmhmetabolite:CE5160
AVEYYKDEKGJVBU-BPMMELMSSA-J 		3-oxo-cis-9-octadecenoyl-CoA

CHEBI:88007
chebi:88007
AVEYYKDEKGJVBU-BPMMELMSSA-N 		3-oxooleoyl-CoA
(9Z)-3-oxooctadecenoyl-CoA
(9Z)-3-oxooctadecenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(9Z)-3-oxooctadecan-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-oxooleoyl-coenzyme A

biggM:M_CE5160
biggM:M_HC10858
seedM:M_cpd32253
vmhM:M_CE5160
vmhM:M_HC10858 		secondary/obsolete/fantasy identifier