Mrv0541 02241222272D          

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M  END
> <DATABASE_ID>
YMDB00610

> <DATABASE_NAME>
YMDB

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1

> <INCHI_KEY>
MYWAIWDQTCHPTH-LJAIZBFVSA-N

> <FORMULA>
C29H46O3

> <MOLECULAR_WEIGHT>
442.6737

> <EXACT_MASS>
442.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.41790284504158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carboxylic acid

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.598317999999999

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.716008813949259

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.590055980466473

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0380298101870595

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
131.7868

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00610

> <GENERIC_NAME>
4beta-methylzymosterol-4alpha-carboxylic acid

> <SYNONYMS>
(3b,4a,5a)-3-Hydroxy-4-methylcholesta-8,24-diene-4-carboxylate; (3b,4a,5a)-3-Hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid; (3beta,4alpha,5alpha)-3-Hydroxy-4-methylcholesta-8,24-diene-4-carboxylate; (3beta,4alpha,5alpha)-3-Hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid; (3β,4α,5α)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylate; (3β,4α,5α)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid; 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol; 4a-Carboxy-4b-methyl-cholesta-8,24-dien-3b-ol; 4a-Carboxy-4b-methyl-zymosterol; 4alpha-Carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol; 4alpha-Carboxy-4beta-methyl-cholesta-8,24-dien-3beta-ol; 4alpha-Carboxy-4beta-methyl-zymosterol; 4b-Methyl-zymosterol-4a-carboxylate; 4b-Methyl-zymosterol-4a-carboxylic acid; 4beta-Methyl-zymosterol-4alpha-carboxylate; 4α-carboxy-4β-methyl-5α-cholesta-8,24-dien-3β-ol; 4α-carboxy-4β-methyl-cholesta-8,24-dien-3β-ol; 4α-carboxy-4β-methyl-zymosterol; 4β-methyl-zymosterol-4α-carboxylate; 4β-methyl-zymosterol-4α-carboxylic acid

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