Mrv0541 10221219202D          

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M  END
> <DATABASE_ID>
M2MDB003820

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)=CC\C(C)=C\C\C(C)=C\C\C(C)=C\C\C(C)=C\C\C(C)=C\C\C(C)=C\CC1=C(O)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O2/c1-26(2)12-13-27(3)14-15-28(4)16-17-29(5)18-19-30(6)20-21-31(7)22-23-32(8)24-25-33-10-9-11-34(36)35(33)37/h9-12,14,16,18,20,22,24,36-37H,13,15,17,19,21,23,25H2,1-8H3/b27-14+,28-16+,29-18+,30-20+,31-22+,32-24+

> <INCHI_KEY>
PSSCJQGNYRMUOY-XMVBILCXSA-N

> <FORMULA>
C35H50O2

> <MOLECULAR_WEIGHT>
502.7703

> <EXACT_MASS>
502.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
61.53258800303082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E,5E,8E,11E,14E,17E)-3,6,9,12,15,18,21-heptamethyldocosa-2,5,8,11,14,17,20-heptaen-1-yl]benzene-1,2-diol

> <ALOGPS_LOGP>
8.32

> <JCHEM_LOGP>
10.385555832

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.663643999598339

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206228182645257

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2954389432422575

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
169.47220000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E,5E,8E,11E,14E,17E)-3,6,9,12,15,18,21-heptamethyldocosa-2,5,8,11,14,17,20-heptaen-1-yl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23430

> <GENERIC_NAME>
3-(all-trans-heptaprenyl)benzene-1,2-diol

$$$$