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(3S)-3-hydroxyadipyl-CoA

MNXM2784 is deprecated and here replaced by MNXM1363951
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1363951 Image of MNXM1363951
referencechebi:132183
formulaC27H39N7O20P3S
global charge-5
mol weight906.627
InChIKeyOTEACGAEDCIMBS-NOTSHUFBSA-I
InChIInChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,15+,20+,21+,22-,26+/m0/s1
SMILESCC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,15+,20+,21+,22-,26+/m0/s1 Image of MNXM1363951
SMILES (mnx)[CH3:1][C:27]([CH3:2])([CH2:11][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:10][C@@H:15]1[C@@H:21]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:20]([OH:40])[C@H:26]([N:34]2[CH:13]=[N:33][C:19]3=[C:23]([NH2:28])[N:31]=[CH:12][N:32]=[C:24]32)[O:52]1)[C@H:22]([C:25](=[N:30][CH2:6][CH2:5][C:16](=[N:29][CH2:7][CH2:8][S:58][C:18]([CH2:9][C@H:14]([CH2:3][CH2:4][C:17](=[O:37])[OH:38])[OH:35])=[O:39])[OH:36])[OH:42])[OH:41]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)10
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:132183
chebi:132183
OTEACGAEDCIMBS-NOTSHUFBSA-I 		(3S)-3-hydroxyadipyl-CoA
(3S)-hydroxyadipyl-CoA(5-)

kegg.compound:C14145
keggC:C14145
OTEACGAEDCIMBS-NOTSHUFBSA-N 		(3S)-3-Hydroxyadipyl-CoA

seed.compound:cpd09844
seedM:cpd09844
OTEACGAEDCIMBS-NOTSHUFBSA-I 		(3S)-3-Hydroxyadipyl-CoA
(3S)-hydroxyadipyl-CoA
3-hydroxyadipyl-CoA
3hadpcoa

vmhM:3hadpcoa
vmhmetabolite:3hadpcoa
OTEACGAEDCIMBS-NOTSHUFBSA-I 		(3S)-3-Hydroxyadipyl-CoA
(4R)-6-{[2-(3-{3-[({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-meth

lipidmaps:LMFA07050117
lipidmapsM:LMFA07050117
OTEACGAEDCIMBS-NOTSHUFBSA-N 		(3S)-3-Hydroxyadipyl-CoA
(4R)-6-{[2-(3-{3-[({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-4-hydroxy-6-oxohexanoic acid
CoA 6:1
O3

metacyc.compound:3-HYDROXYADIPYL-COA
metacycM:3-HYDROXYADIPYL-COA
OTEACGAEDCIMBS-NOTSHUFBSA-I 		(3S)-hydroxyadipyl-CoA

vmhM:hoacoa
vmhmetabolite:hoacoa
OTEACGAEDCIMBS-NOTSHUFBSA-N 		3-hydroxyadipyl-CoA

keggC:M_C14145
seedM:M_cpd09844
vmhM:M_3hadpcoa
vmhM:M_hoacoa 		secondary/obsolete/fantasy identifier