Mrv0541 02231218512D          

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M  END
> <DATABASE_ID>
YMDB00461

> <DATABASE_NAME>
YMDB

> <SMILES>
COC1=CC(=CC(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+

> <INCHI_KEY>
YSZSVGFMAJXGMQ-FRICUITQSA-N

> <FORMULA>
C38H56O4

> <MOLECULAR_WEIGHT>
576.8488

> <EXACT_MASS>
576.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
72.35445611751454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <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-hydroxy-5-methoxybenzoic acid

> <ALOGPS_LOGP>
8.61

> <JCHEM_LOGP>
11.196730511000004

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.94973344142635

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.123354778746248

> <JCHEM_PKA_STRONGEST_BASIC>
-4.903048193311705

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
185.0141

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-mhhb

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00461

> <GENERIC_NAME>
3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid

> <SYNONYMS>
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate; 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid; 3-Methoxy-4-hydroxy-5-hexaprenylbenzoate; 3-Methoxy-4-hydroxy-5-hexaprenylbenzoic acid; 3-Mhhb; Hexaprenyl-4-hydroxy-5-methoxybenzoate; Hexaprenyl-4-hydroxy-5-methoxybenzoic acid

$$$$