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1 hit(s) found in 0.13 seconds
Search term: DLRVVLDZNNYCBX-BTLHAWITBF
Found by InChIKey (full match)
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ChemSpider ID: |
9930
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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,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol
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SMILES: |
O(C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
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InChI: |
InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1
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InChIKey: |
DLRVVLDZNNYCBX-BTLHAWITBF
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Std. InChI: |
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1
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Std. InChIKey: |
DLRVVLDZNNYCBX-BTLHAWITSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
b-iso-Maltose
BGC-(6-1)GLC
gentiobiose
[Wiki]
GLC-(1-6)GLC
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ACD/LogP: |
-3.20
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
-3.2
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ACD/LogD (pH 7.4): |
-3.2
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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: |
354.6
°C
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Enthalpy of Vaporization: |
111.6
kJ/mol
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Boiling Point: |
662.8
°C at 760 mmHg
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Vapour Pressure: |
2.18E-20
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -5.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 587.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 253.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.81E-015 (Modified Grain method)
MP (exp database): 86 deg C
Subcooled liquid VP: 2.24E-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: -5.38 (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]: 2.617E-021 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -5.38 (KowWin est)
Log Kaw used: -19.738 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.358
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): 2.99E-012 Pa (2.24E-014 mm Hg)
Log Koa (Koawin est ): 14.358
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1E+006
Octanol/air (Koa) model: 56
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 = 169.2704 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.758 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: -5.38 (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 1.34e-008 1.52 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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