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3-oxo-(7Z-hexadecenoyl)-CoA

MNXM150996 is deprecated and here replaced by MNXM1101995
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1101995 Image of MNXM1101995
referencechebi:87719
formulaC37H58N7O18P3S
global charge-4
mol weight1013.891
InChIKeyBUCIFQOXNYHEOO-YDGGZUKGSA-J
InChIInChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-24,26,30-32,36,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/b12-11-/t26-,30-,31-,32+,36-/m1/s1
SMILESCCCCCCCC/C=C\CCCC(=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/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-24,26,30-32,36,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b12-11-/t26-,30-,31-,32+,36-/m1/s1 Image of MNXM1101995
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][C:25]([CH2:20][C:28](=[O:47])[S:66][CH2:19][CH2:18][N:39]=[C:27]([CH2:16][CH2:17][N:40]=[C:35]([C@@H:32]([C:37]([CH3:2])([CH3:3])[CH2:22][O:59][P:65]([OH:56])(=[O:57])[O:62][P:64]([OH:54])(=[O:55])[O:58][CH2:21][C@@H:26]1[C@@H:31]([O:61][P:63]([OH:51])([OH:52])=[O:53])[C@@H:30]([OH:48])[C@H:36]([N:44]2[CH:24]=[N:43][C:29]3=[C:33]([NH2:38])[N:41]=[CH:23][N:42]=[C:34]32)[O:60]1)[OH:49])[OH:50])[OH:46])=[O:45]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:87719
chebi:87719
BUCIFQOXNYHEOO-YDGGZUKGSA-J 		3-oxo-(7Z-hexadecenoyl)-CoA
(7Z)-3-ketohexadecenoyl-CoA(4-)
(7Z)-3-ketohexadecenoyl-coenzyme A(4-)
(7Z)-3-oxohexadecenoyl-CoA(4-)
(7Z)-3-oxohexadecenoyl-coenzyme A(4-)

CHEBI:88090
chebi:88090
BUCIFQOXNYHEOO-YDGGZUKGSA-N 		(7Z)-3-oxohexadecenoyl-CoA
(7Z)-3-ketohexadecenoyl-CoA
(7Z)-3-ketohexadecenoyl-coenzyme A
(7Z)-3-oxohexadecenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(7Z)-3-oxohexadec-7-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}

bigg.metabolite:M00849
biggM:M00849
vmhM:M00849
vmhmetabolite:M00849
BUCIFQOXNYHEOO-YDGGZUKGSA-N 		3-Oxo-7-Hexadecenoyl Coenzyme A

metacyc.compound:CPD-19167
metacycM:CPD-19167
BUCIFQOXNYHEOO-YDGGZUKGSA-J 		3-oxo-(7Z)-hexadecenoyl-CoA
3-oxo-16:1-Delta7-CoA
3-oxo-7-cis-hexadecenoyl-CoA

seed.compound:cpd32368
seedM:cpd32368
BUCIFQOXNYHEOO-YDGGZUKGSA-J 		3-oxo-(7Z)-hexadecenoyl-CoA
3-oxo-16:1-delta7-CoA
3-oxo-7-cis-hexadecenoyl-CoA

lipidmaps:LMFA07050420
lipidmapsM:LMFA07050420
BUCIFQOXNYHEOO-YDGGZUKGSA-N 		3-oxo-7Z-hexadecenoyl-CoA
3-oxo-7Z-hexadecenoyl-CoA
CoA 16:2
O

biggM:M_M00849
seedM:M_cpd32368
vmhM:M_M00849 		secondary/obsolete/fantasy identifier