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(3S)-hydroxytetradecanedioyl-CoA

PropertiesImage
MNX_IDMNXM146018 Image of MNXM146018
referencechebi:77038
formulaC35H55N7O20P3S
global charge-5
mol weight1018.843
InChIKeyFFGRDSVMHUQCLS-FPTUOSRSSA-I
InChIInChI=1S/C35H60N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-23,28-30,34,43,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/p-5/t22-,23+,28+,29+,30-,34+/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)CCCCCCCCCCC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C35H60N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-23,28-30,34,43,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/t22-,23+,28+,29+,30-,34+/m0/s1 Image of MNXM146018
SMILES (mnx)[CH3:1][C:35]([CH3:2])([CH2:19][O:59][P:65]([OH:56])(=[O:57])[O:62][P:64]([OH:54])(=[O:55])[O:58][CH2:18][C@@H:23]1[C@@H:29]([O:61][P:63]([OH:51])([OH:52])=[O:53])[C@@H:28]([OH:48])[C@H:34]([N:42]2[CH:21]=[N:41][C:27]3=[C:31]([NH2:36])[N:39]=[CH:20][N:40]=[C:32]32)[O:60]1)[C@H:30]([C:33](=[N:38][CH2:14][CH2:13][C:24](=[N:37][CH2:15][CH2:16][S:66][C:26]([CH2:17][C@H:22]([CH2:11][CH2:9][CH2:7][CH2:5][CH2:3][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][C:25](=[O:45])[OH:46])[OH:43])=[O:47])[OH:44])[OH:50])[OH:49]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:77038
chebi:77038
FFGRDSVMHUQCLS-FPTUOSRSSA-I 		(3S)-hydroxytetradecanedioyl-CoA
(3S)-OH-C14:0-DCA-CoA(5-)
(3S)-hydroxytetradecanedioyl-CoA(5-)
(3S)-hydroxytetradecanedioyl-coenzyme A(5-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-13-carboxylato-3-hydroxytridecananoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}

SLM:000389435
slm:000389435
FFGRDSVMHUQCLS-FPTUOSRSSA-I 		(3S)-hydroxytetradecanedioyl-CoA

CHEBI:77169
chebi:77169
FFGRDSVMHUQCLS-FPTUOSRSSA-N 		(3S)-hydroxytetradecanedioyl-CoA
(3S)-hydroxytetradecanedioyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-13-carboxy-3-hydroxytridecananoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}