Mrv0541 05061311492D          

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M  END
> <DATABASE_ID>
HMDB0040405

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O11/c1-15(16(2)31(43)45-32-30(42)29(41)28(40)25(14-35)44-32)10-23(37)17(3)21-8-9-22-20-7-6-18-11-19(36)12-26(39)34(18,5)27(20)24(38)13-33(21,22)4/h6,17,19-30,32,35-42H,7-14H2,1-5H3/b16-15-

> <INCHI_KEY>
PKYGFGNTTYORCF-NXVVXOECSA-N

> <FORMULA>
C34H54O11

> <MOLECULAR_WEIGHT>
638.786

> <EXACT_MASS>
638.36661257

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
70.13116958965898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-2,3-dimethyl-6-{3,5,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}hept-2-enoate

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.18649399300000022

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.165798176245996

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19241747555122

> <JCHEM_PKA_STRONGEST_BASIC>
-0.709172621513836

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
164.55380000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-2,3-dimethyl-6-{3,5,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}hept-2-enoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0040405

> <GENERIC_NAME>
26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate

$$$$