1.0
2011-09-21 00:28:33 UTC
2015-07-21 06:57:39 UTC
FDB023353
3Z-dodecenoyl-CoA
3Z-dodecenoyl-CoA is an intermediate in fatty acid metabolism. 3Z-dodecenoyl-CoA is converted from trans-Dodec-2-enoyl-CoA via acyl-CoA oxidase, acyl-CoA dehydrogenase, and long-chain-acyl-CoA dehydrogenase [EC:1.3.3.6, 1.3.99.3, 1.3.99.13] [HMDB]
(3Z)-dodec-3-enoyl-CoA
(3Z)-dodec-3-enoyl-Coenzyme A
S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-onooxyoxolan-2-yl]methoxy-hydroxyoryl]oxy-hydroxyoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-dodec-3-enethioate
S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-onooxyoxolan-2-yl]methoxy-hydroxyoryl]oxy-hydroxyoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-dodec-3-enethioic acid
S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-dodec-3-enethioate
S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-dodec-3-enethioic acid
C33H56N7O17P3S
947.821
947.266623627
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(dodec-3-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
(2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(dodec-3-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
2152-91-2
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CC=CCCCCCCCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@]([H])(C(O)[C@@]1([H])OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26?,27+,28+,32-/m1/s1
XEMIVMKTVGRFTD-CQGYPEFWSA-N
belongs to the class of organic compounds known as phosphatidylserines. These are glycerophosphoserines in which two fatty acids are bonded to the glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.
Phosphatidylserines
Organic compounds
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphoserines
Aliphatic acyclic compounds
Amino acids
Carbonyl compounds
Carboxylic acid esters
Carboxylic acids
Dialkyl phosphates
Fatty acid esters
Hydrocarbon derivatives
L-alpha-amino acids
Monoalkylamines
Organic oxides
Organopnictogen compounds
Phosphoethanolamines
Tricarboxylic acids and derivatives
Aliphatic acyclic compound
Alkyl phosphate
Alpha-amino acid
Alpha-amino acid or derivatives
Amine
Amino acid
Amino acid or derivatives
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Carboxylic acid ester
Diacyl-glycerol-3-phosphoserine
Dialkyl phosphate
Fatty acid ester
Fatty acyl
Hydrocarbon derivative
L-alpha-amino acid
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organic phosphoric acid derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Phosphoethanolamine
Phosphoric acid ester
Primary aliphatic amine
Primary amine
Tricarboxylic acid or derivatives
Solid
logp
1.77
logs
-2.33
solubility
4.44e+00 g/l
logp
-1.3
pka_strongest_acidic
0.82
pka_strongest_basic
6.41
iupac
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(dodec-3-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
average_mass
947.821
mono_mass
947.266623627
smiles
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CC=CCCCCCCCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@]([H])(C(O)[C@@]1([H])OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
formula
C33H56N7O17P3S
inchi
InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26?,27+,28+,32-/m1/s1
inchikey
XEMIVMKTVGRFTD-CQGYPEFWSA-N
polar_surface_area
370.61
refractivity
220.4
polarizability
90.23
rotatable_bond_count
29
acceptor_count
19
donor_count
9
physiological_charge
-4
formal_charge
0
Specdb::MsMs
180030
Specdb::MsMs
180031
Specdb::MsMs
180032
Specdb::MsMs
182364
Specdb::MsMs
182365
Specdb::MsMs
182366
Specdb::NmrOneD
267448
Specdb::NmrOneD
267449
Specdb::NmrOneD
267450
Specdb::NmrOneD
267451
Specdb::NmrOneD
267452
Specdb::NmrOneD
267453
Specdb::NmrOneD
267454
Specdb::NmrOneD
267455
Specdb::NmrOneD
267456
Specdb::NmrOneD
267457
Specdb::NmrOneD
267458
Specdb::NmrOneD
267459
Specdb::NmrOneD
267460
Specdb::NmrOneD
267461
Specdb::NmrOneD
267462
Specdb::NmrOneD
267463
Specdb::NmrOneD
267464
Specdb::NmrOneD
267465
Specdb::NmrOneD
267466
Specdb::NmrOneD
267467
HMDB04257
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823
1-acyl-sn-glycerol-3-phosphate acyltransferase alpha
Q99943
AGPAT1
1-acyl-sn-glycerol-3-phosphate acyltransferase beta
O15120
AGPAT2
1-acyl-sn-glycerol-3-phosphate acyltransferase delta
Q9NRZ5
AGPAT4
1-acyl-sn-glycerol-3-phosphate acyltransferase epsilon
Q9NUQ2
AGPAT5
1-acyl-sn-glycerol-3-phosphate acyltransferase gamma
Q9NRZ7
AGPAT3
2-acylglycerol O-acyltransferase 1
Q96PD6
MOGAT1
2-acylglycerol O-acyltransferase 2
Q3SYC2
MOGAT2
2-acylglycerol O-acyltransferase 3
Q86VF5
MOGAT3
2-oxoisovalerate dehydrogenase subunit beta, mitochondrial
P21953
BCKDHB
3-ketoacyl-CoA thiolase, mitochondrial
P42765
ACAA2
3-ketoacyl-CoA thiolase, peroxisomal
P09110
ACAA1
Acyl-CoA dehydrogenase family member 10
Q6JQN1
ACAD10
Acyl-CoA dehydrogenase family member 11
Q709F0
ACAD11
Acyl-CoA synthetase family member 2, mitochondrial
Q96CM8
ACSF2
Acyl-CoA synthetase family member 3, mitochondrial
Q4G176
ACSF3
Acyl-CoA synthetase family member 4
Q4L235
AASDH
Acyl-CoA wax alcohol acyltransferase 1
Q58HT5
AWAT1
Acyl-CoA wax alcohol acyltransferase 2
Q6E213
AWAT2
Acyl-CoA-binding protein
P07108
DBI
Acyl-coenzyme A thioesterase 1
Q86TX2
ACOT1
Acyl-coenzyme A thioesterase 11
Q8WXI4
ACOT11
Acyl-coenzyme A thioesterase 2, mitochondrial
P49753
ACOT2
Acyl-coenzyme A thioesterase 4
Q8N9L9
ACOT4
Acyl-coenzyme A thioesterase 8
O14734
ACOT8
Acyl-coenzyme A thioesterase 9, mitochondrial
Q9Y305
ACOT9
Bile acid-CoA:amino acid N-acyltransferase
Q14032
BAAT
Bile acyl-CoA synthetase
Q9Y2P5
SLC27A5
Cytosolic acyl coenzyme A thioester hydrolase
O00154
ACOT7
Cytosolic acyl coenzyme A thioester hydrolase-like
Q6ZUV0
ACOT7L
Diacylglycerol O-acyltransferase 1
O75907
DGAT1
Diacylglycerol O-acyltransferase 2
Q96PD7
DGAT2
Diacylglycerol O-acyltransferase 2-like protein 6
Q6ZPD8
DGAT2L6
Dihydroxyacetone phosphate acyltransferase
O15228
GNPAT
Enoyl-CoA delta isomerase 1, mitochondrial
P42126
ECI1
Enoyl-CoA delta isomerase 2, mitochondrial
O75521
ECI2
Fatty acid-binding protein, heart
P05413
FABP3
Fatty acyl-CoA reductase 1
Q8WVX9
FAR1
Fatty acyl-CoA reductase 2
Q96K12
FAR2
Glycerol-3-phosphate acyltransferase 1, mitochondrial
Q9HCL2
GPAM
Glycerol-3-phosphate acyltransferase 2, mitochondrial
Q6NUI2
GPAT2
Glycerol-3-phosphate acyltransferase 3
Q53EU6
AGPAT9
Glycerol-3-phosphate acyltransferase 4
Q86UL3
AGPAT6
Glycine N-acyltransferase
Q6IB77
GLYAT
Glycine N-acyltransferase-like protein 1
Q969I3
GLYATL1
Glycine N-acyltransferase-like protein 2
Q8WU03
GLYATL2
Hepatic triacylglycerol lipase
P11150
LIPC
Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial
P11182
DBT
Long-chain fatty acid transport protein 3
Q5K4L6
SLC27A3
Long-chain fatty acid transport protein 4
Q6P1M0
SLC27A4
Long-chain-fatty-acid--CoA ligase ACSBG1
Q96GR2
ACSBG1
Long-chain-fatty-acid--CoA ligase ACSBG2
Q5FVE4
ACSBG2
Lysocardiolipin acyltransferase 1
Q6UWP7
LCLAT1
Lysophospholipid acyltransferase 5
Q6P1A2
LPCAT3
Lysophospholipid acyltransferase LPCAT4
Q643R3
LPCAT4
Nef-associated protein 1
Q9BU70
C9orf156
Peroxisomal trans-2-enoyl-CoA reductase
Q9BY49
PECR
Peroxisome proliferator-activated receptor alpha
Q07869
PPARA
Peroxisome proliferator-activated receptor delta
Q03181
PPARD
Peroxisome proliferator-activated receptor gamma
P37231
PPARG
Putative diacylglycerol O-acyltransferase 2-like protein 7
Q6IED9
DGAT2L7
Sterol O-acyltransferase 1
P35610
SOAT1
Sterol O-acyltransferase 2
O75908
SOAT2
Trifunctional enzyme subunit beta, mitochondrial
P55084
HADHB
Very long-chain acyl-CoA synthetase
O14975
SLC27A2