Mrv0541 02241212382D          

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M  END
> <DATABASE_ID>
T3D3730

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCC(O)C1C(O)C2=C(CC(CC3=C1C(=O)OC3=O)C(O)C1CC=CC(=O)O1)C(=O)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3

> <INCHI_KEY>
ZJTBTDVZNGBSNG-UHFFFAOYSA-N

> <FORMULA>
C26H30O11

> <MOLECULAR_WEIGHT>
518.5098

> <EXACT_MASS>
518.178811802

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
52.075135738164164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-10-[hydroxy(6-oxo-3,6-dihydro-2H-pyran-2-yl)methyl]-3-(1-hydroxyheptyl)-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
2.3771596576666663

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.875998901144953

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.081681276877635

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8991579294717322

> <JCHEM_POLAR_SURFACE_AREA>
173.73

> <JCHEM_REFRACTIVITY>
126.16609999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rubratoxin B

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3730

> <NAME>
Rubratoxin B

> <CAS>
21794-01-4

> <SYNONYMS>
Rubratoxin; Rubratoxin b

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$