Mrv0541 02241215442D          

 33 36  0  0  0  0            999 V2000
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   -3.2464   -1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8192   -1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3193   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995    1.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    1.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2464    2.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -1.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3193   -2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9619   -2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
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 11 15  1  0  0  0  0
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 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038352

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18-19,28,30H,7-13H2,1-6H3,(H,32,33)

> <INCHI_KEY>
YBGBNHHXOJXFNM-UHFFFAOYSA-N

> <FORMULA>
C27H40O6

> <MOLECULAR_WEIGHT>
460.6029

> <EXACT_MASS>
460.282489012

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.935895407244665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.050476021333335

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.514662205098585

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.221206498561626

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070085967614115

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
124.51139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0038352

> <GENERIC_NAME>
Lucidenic acid N

> <SYNONYMS>
3,7-Dihydroxy-25,26,27-trinor-11,15-dioxolanost-8-en-24-oic acid; 3,7-Dihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-oic acid; Lucidenic acid LM1

$$$$