Mrv0541 02231218542D          

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   17.3577  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7853   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5022   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
YMDB00460

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+

> <INCHI_KEY>
VEPICJBQCOUQPI-IRVXXIIISA-N

> <FORMULA>
C37H54O4

> <MOLECULAR_WEIGHT>
562.8223

> <EXACT_MASS>
562.402210216

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
70.24551759046041

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4,5-dihydroxybenzoic acid

> <ALOGPS_LOGP>
8.41

> <JCHEM_LOGP>
11.050836455000002

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.279265526650002

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1281674458459845

> <JCHEM_PKA_STRONGEST_BASIC>
-6.349574389344849

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
180.53180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dhhpba

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00460

> <GENERIC_NAME>
3-Hexaprenyl-4,5-dihydroxybenzoic acid

> <SYNONYMS>
3-Hexaprenyl-4,5-Dihydroxybenzoate; 3-Hexaprenyl-4,5-Dihydroxybenzoic acid; 3,4-Dihydroxy-5-hexaprenylbenzoate; 3,4-Dihydroxy-5-hexaprenylbenzoic acid; Dhhpba

$$$$