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isopentadecanoyl-CoA

PropertiesImage
MNX_IDMNXM33350 Image of MNXM33350
referencechebi:70827
formulaC36H60N7O17P3S
global charge-4
mol weight987.897
InChIKeyTZHWAJXXUMOTBV-VTINEICCSA-J
InChIInChI=1S/C36H64N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t25-,29-,30-,31+,35-/m1/s1
SMILESCC(C)CCCCCCCCCCCC(=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/C36H64N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m1/s1 Image of MNXM33350
SMILES (mnx)[CH3:1][CH:24]([CH3:2])[CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][C:27](=[O:45])[S:64][CH2:19][CH2:18][N:38]=[C:26]([CH2:16][CH2:17][N:39]=[C:34]([C@@H:31]([C:36]([CH3:3])([CH3:4])[CH2:21][O:57][P:63]([OH:54])(=[O:55])[O:60][P:62]([OH:52])(=[O:53])[O:56][CH2:20][C@@H:25]1[C@@H:30]([O:59][P:61]([OH:49])([OH:50])=[O:51])[C@@H:29]([OH:46])[C@H:35]([N:43]2[CH:23]=[N:42][C:28]3=[C:32]([NH2:37])[N:40]=[CH:22][N:41]=[C:33]32)[O:58]1)[OH:47])[OH:48])[OH:44]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:70827
chebi:70827
TZHWAJXXUMOTBV-VTINEICCSA-J 		isopentadecanoyl-CoA
13-methylmyristoyl-CoA(4-)
13-methyltetradecanoyl-CoA(4-)
isopentadecanoyl-CoA(4-)

metacyc.compound:CPD-12705
metacycM:CPD-12705
seed.compound:cpd23543
seedM:cpd23543
TZHWAJXXUMOTBV-VTINEICCSA-J 		13-methylmyristoyl-CoA
isopentadecanoyl-CoA
hmdb:HMDB0112245
TZHWAJXXUMOTBV-VTINEICCSA-N 		Isopentadecanoyl-CoA
13-Methylmyristoyl-CoA
13-Methyltetradecanoyl-CoA
13-methyltetradecanoyl-coenzyme A
CoA(i-15:0)
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(13-methyltetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
isopentadecanoyl-CoA
isopentadecanoyl-coenzyme A
{[(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-[(13-methyltetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

SLM:000000278
slm:000000278
TZHWAJXXUMOTBV-VTINEICCSA-J 		isopentadecanoyl-CoA

CHEBI:70848
chebi:70848
TZHWAJXXUMOTBV-VTINEICCSA-N 		isopentadecanoyl-CoA
13-methylmyristoyl-CoA
13-methyltetradecanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(13-methyltetradecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}

lipidmaps:LMFA07050334
lipidmapsM:LMFA07050334
TZHWAJXXUMOTBV-VTINEICCSA-N 		isopentadecanoyl-CoA
13-methylmyristoyl-CoA
13-methyltetradecanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(13-methyltetradecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
CoA 15:0

seedM:M_cpd23543 		secondary/obsolete/fantasy identifier