Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07740"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(3R,5S,7R,12S,13R)-13-FORMYL-12,14-DIHYDROXY-3,5,7-TRIMETHYLTETRADECANOIC ACID"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the hydroxy fatty acids. These are fatty acids in which the chain bears an hydroxyl group.
Hydroxy Fatty Acids
Organic Compounds
Lipids
Fatty Acids and Conjugates
Hydroxy Fatty Acids
Fatty Alcohols
Beta-hydroxy Aldehydes
Branched Fatty Acids
Polyols
Secondary Alcohols
Primary Alcohols
Carboxylic Acids
Polyamines
Enolates
fatty alcohol
beta-hydroxy aldehyde
secondary alcohol
polyol
primary alcohol
carboxylic acid derivative
polyamine
enolate
carboxylic acid
alcohol
aldehyde
logP
2.96
ALOGPS
logS
-3.6
ALOGPS
Water Solubility
7.69e-02 g/l
ALOGPS
logP
2.78
ChemAxon
IUPAC Name
(3R,5S,7R,12S,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradecanoic acid
ChemAxon
Traditional IUPAC Name
(3R,5S,7R,12S,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradecanoic acid
ChemAxon
Molecular Weight
330.4596
ChemAxon
Monoisotopic Weight
330.240624198
ChemAxon
SMILES
[H][C@@](C)(CCCC[C@]([H])(O)[C@@]([H])(CO)C=O)C[C@]([H])(C)C[C@@]([H])(C)CC(O)=O
ChemAxon
Molecular Formula
C18H34O5
ChemAxon
InChI
InChI=1S/C18H34O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h11,13-17,20-21H,4-10,12H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,17+/m1/s1
ChemAxon
InChIKey
InChIKey=IXYKBBOQNSGWJZ-JJTUDDRGSA-N
ChemAxon
Polar Surface Area (PSA)
94.83
ChemAxon
Refractivity
90.13
ChemAxon
Polarizability
38.5
ChemAxon
Rotatable Bond Count
14
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
5.08
ChemAxon
pKa (strongest basic)
-2.7
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
10062720
PubChem Substance
99444211
ChemSpider
8238263
PDB
F24
BE0004067
Hydroxymethylglutaryl-CoA synthase, cytoplasmic
Human
# Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
Hydroxymethylglutaryl-CoA synthase, cytoplasmic
Lipid transport and metabolism
This enzyme condenses acetyl-CoA with acetoacetyl-CoA to form HMG-CoA, which is the substrate for HMG-CoA reductase
HMGCS1
5p14-p13
Cytoplasm
None
5.05
57293.1
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:5007
GeneCards
HMGCS1
GenBank Gene Database
X66435
GenBank Protein Database
30009
UniProtKB
Q01581
UniProt Accession
HMCS1_HUMAN
3-hydroxy-3-methylglutaryl coenzyme A synthase
HMG-CoA synthase
>Hydroxymethylglutaryl-CoA synthase, cytoplasmic
MPGSLPLNAEACWPKDVGIVALEIYFPSQYVDQAELEKYDGVDAGKYTIGLGQAKMGFCT
DREDINSLCMTVVQNLMERNNLSYDCIGRLEVGTETIIDKSKSVKTNLMQLFEESGNTDI
EGIDTTNACYGGTAAVFNAVNWIESSSWDGRYALVVAGDIAVYATGNARPTGGVGAVALL
IGPNAPLIFERGLRGTHMQHAYDFYKPDMLSEYPIVDGKLSIQCYLSALDRCYSVYCKKI
HAQWQKEGNDKDFTLNDFGFMIFHSPYCKLVQKSLARMLLNDFLNDQNRDKNSIYSGLEA
FGDVKLEDTYFDRDVEKAFMKASSELFSQKTKASLLVSNQNGNMYTSSVYGSLASVLAQY
SPQQLAGKRIGVFSYGSGLAATLYSLKVTQDATPGSALDKITASLCDLKSRLDSRTGVAP
DVFAENMKLREDTHHLVNYIPQGSIDSLFEGTWYLVRVDEKHRRTYARRPTPNDDTLDEG
VGLVHSNIATEHIPSPAKKVPRLPATAAEPEAAVISNGEH
PF08540
HMG_CoA_synt_C
PF01154
HMG_CoA_synt_N
function
catalytic activity
function
transferase activity
function
transferase activity, transferring acyl groups
function
transferase activity, transferring acyl groups, acyl groups converted into alkyl on transfer
function
hydroxymethylglutaryl-CoA synthase activity
process
metabolism
process
cellular metabolism
process
cofactor metabolism
process
coenzyme metabolism
process
acetyl-CoA metabolism
process
physiological process
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object