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1 hit(s) found in 0.08 seconds
Search term: HDTRYLNUVZCQOY-LIZSDCNHBN
Found by InChIKey (full match)
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ChemSpider ID: |
7149
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Empirical Formula: |
C12H22O11
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Molecular Weight: |
342.2965
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Nominal Mass: |
342
Da
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Average Mass: |
342.2965
Da
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Monoisotopic Mass: |
342.116212
Da
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Systematic Name: |
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol
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SMILES: |
O2[C@H](O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO
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InChI: |
InChI=1/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
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InChIKey: |
HDTRYLNUVZCQOY-LIZSDCNHBN
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Std. InChI: |
InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
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Std. InChIKey: |
HDTRYLNUVZCQOY-LIZSDCNHSA-N
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Trehalose, also known as mycose or tremalose, is a natural alpha-linked disaccharide formed by an α, α-1, 1-glucoside bond between two α-glucose units. In 1832, H.A.L. Wiggers discovered trehalose in an ergot of rye, and in 1859 Marcellin Berthelot isolated it from trehala manna, a substance made by weevils, and named it trehalose. Trehala, a meeting point between zoology, botany, chemistry, and biochemistry It can be synthesised by fungi, plants, and invertebrate animals. It is implicated in anhydrobiosis — the ability of plants and animals to withstand prolonged periods of desiccation. It has high water retention capabilities, and is used in food and cosmetics. The sugar is thought to form a gel phase as cells dehydrate, which prevents disruption of internal cell organelles, by effectively splinting them in position. Rehydration then allows normal cellular activity to be resumed without the major, lethal damage that would normally follow a dehydration/rehydration cycle. Trehalose has the added advantage of being an antioxidant. Extracting trehalose used to be a difficult and costly process, but, recently, the Hayashibara company (Okayama, Japan) confirmed an inexpensive extraction technology from starch for mass production. Trehalose is currently being used for a broad spectrum of applications.
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(2R,3R,4S,5S,6R,2'R,3'R,4'S,5'S,6'R)-2,2'-Oxybis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol]
(2R,3R,4S,5S,6R,2'R,3'R,4'S,5'S,6'R)-2,2'-Oxybis[6-(hydroxyméthyl)tétrahydro-2H-pyran-3,4,5-triol]
(a-D-Glucosido)-a-D-glucoside
.alpha.,.alpha.-Trehalose
.alpha.-D-Glucopyranoside, .alpha.-D-glucopyranosyl
99-20-7
[RN]
a,a-Trehalose
a-D-glucopyranoside, a-D-glucopyranosyl
a-D-glucopyranosyl a-D-glucopyranoside
a-D-Glucopyranosyl-a-D-glucopyranoside
More...
alpha-D-Glucopyranose, O-alpha-D-glucopyranosyl
alpha-D-glucopyranoside de alpha-D-glucopyranosyle
alpha-D-Glucopyranoside, a-D-glucopyranosyl (9CI)
alpha-D-glucopyranoside, alpha-D-glucopyranosyl
alpha-D-Glucopyranosyl alpha-D-glucopyranoside
Trehalose (8CI)
delta-trehalose-anhydrous
D-trehalose-anhydrous
1292766
[Beilstein]
202-739-6
[EINECS/ELINCS]
6138-23-4
[RN]
alpha,alpha'-D-Trehalose
alpha,alpha'-Trehalose
alpha,alpha-Trehalose
alpha-D-Glcp-(1<->1)-alpha-D-Glcp
alpha-D-glucopyranosyl-alpha-D-glucopyranoside
alpha-D-Trehalose
alpha-trehalose
bmse000125
D-(+)-trehalose
D(+)Trehalose
D-trehalose
ergot sugar
GLC-(1-1)GLC
mycose
Natural trehalose
TRE
Treha
trehalose
[Wiki]
Trehaose
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
-3.30
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
-3.29
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ACD/LogD (pH 7.4): |
-3.29
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1
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ACD/KOC (pH 5.5): |
1
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ACD/KOC (pH 7.4): |
1
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#H bond acceptors: |
11
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#H bond donors: |
8
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#Freely Rotating Bonds: |
12
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Polar Surface Area: |
101.53
Å2
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Index of Refraction: |
1.652
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Molar Refractivity: |
70.8
cm3
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Molar Volume: |
193.6
cm3
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Polarizability: |
28.06
10-24cm3
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Surface Tension: |
110.8
dyne/cm
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Density: |
1.76
g/cm3
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Flash Point: |
362.3
°C
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Enthalpy of Vaporization: |
113.47
kJ/mol
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Boiling Point: |
675.4
°C at 760 mmHg
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Vapour Pressure: |
3.87E-21
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -5.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 591.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 255.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.19E-016 (Modified Grain method)
MP (exp database): 203 deg C
Subcooled liquid VP: 1.67E-014 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -5.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.47E-022 atm-m3/mole
Group Method: 9.81E-045 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.864E-023 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -5.48 (KowWin est)
Log Kaw used: -19.738 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.258
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8123
Biowin2 (Non-Linear Model) : 0.0392
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6965 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3603 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2106
Biowin6 (MITI Non-Linear Model): 0.4800
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.5729
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.23E-012 Pa (1.67E-014 mm Hg)
Log Koa (Koawin est ): 14.258
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.35E+006
Octanol/air (Koa) model: 44.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 124.0716 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.034 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: -5.48 (estimated)
Volatilization from Water:
Henry LC: 4.47E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.423E+018 hours (1.01E+017 days)
Half-Life from Model Lake : 2.644E+019 hours (1.102E+018 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.41e-007 2.07 1000
Water 34.5 208 1000
Soil 65.5 416 1000
Sediment 0.0596 1.87e+003 0
Persistence Time: 387 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 6, 0, 0, 8, 16, 0, 0, 14, 0, 0, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.89 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.05 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.02 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
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