Mrv0541 02241216332D          

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M  END
> <DATABASE_ID>
FDB013012

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12C[C@](C)([C@H]3C[C@]1(C)[C@@H](C[C@]1(C)C2=CC(=O)C2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]12C)O3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-25(2)19-8-11-29(6)23(26(19,3)10-9-20(25)32)18(31)12-16-17-13-28(5,24(33)34)21-14-27(17,4)22(35-21)15-30(16,29)7/h12,17,19-23,32H,8-11,13-15H2,1-7H3,(H,33,34)/t17-,19?,20-,21+,22+,23?,26-,27-,28+,29+,30+/m0/s1

> <INCHI_KEY>
NGWKGSCSHDHHAJ-YPFQVHCOSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.6674

> <EXACT_MASS>
484.318874518

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.37410793448764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R,9S,12S,17S,19R,20R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-19-carboxylic acid

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.731409474666665

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.92663953902153

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.239294571523967

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349132512870444

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
133.78939999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,9S,12S,17S,19R,20R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-19-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013012

> <GENERIC_NAME>
Liquoric acid

$$$$