Mrv0541 05061308312D          

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M  END
> <DATABASE_ID>
HMDB0035509

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(COC1OCC(O)C(O)C1O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O7/c1-22(2)10-9-11-24(20-42-33-32(41)31(40)28(39)21-43-33)25-14-18-37(8)27-12-13-29-34(4,5)30(44-23(3)38)16-17-35(29,6)26(27)15-19-36(25,37)7/h10,24-25,28-33,39-41H,9,11-21H2,1-8H3

> <INCHI_KEY>
SBGVGAGMQOZWRL-UHFFFAOYSA-N

> <FORMULA>
C37H60O7

> <MOLECULAR_WEIGHT>
616.8681

> <EXACT_MASS>
616.433904274

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
73.55475954184172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,11,15-pentamethyl-14-{6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl acetate

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
5.6485723409999995

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403366132335847

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246724482896779

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580385093407

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
171.99869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,11,15-pentamethyl-14-{6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl acetate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0035509

> <GENERIC_NAME>
Tsugarioside B

> <SYNONYMS>
Tsugarioside B

$$$$