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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:17:50 UTC

Update Date

2022-03-07 02:55:10 UTC

HMDB ID

HMDB0037054

Secondary Accession Numbers

HMDB37054

Metabolite Identification

Common Name

Katononic acid

Description

Katononic acid, also known as katononate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Katononic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241211492D          

 33 37  0  0  0  0            999 V2000
    0.3575   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320    2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577    2.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    3.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -3.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -3.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0037054
     RDKit          3D
Katononic acid
 79 83  0  0  0  0  0  0  0  0999 V2000
    4.8569   -2.2559    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.7436    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.3345    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7403   -1.1882    1.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211    1.0166    1.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117   -0.2321   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    1.1716   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    1.2596   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.7765   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    0.7034   -1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    0.5899   -1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.2379   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -1.5537   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711    0.5409    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    1.0540    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    0.9662    1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    0.6825    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    0.7972   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    1.8701   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    1.4720    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590    1.6934    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954    0.3569    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8519    0.1262    1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -0.7801    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703   -1.6945    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045   -1.5564   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687   -0.3926   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282   -1.6199   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672   -1.2209   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -0.5376   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -1.5351    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    0.7649    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -0.3394    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804   -2.6519    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -2.7126    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -2.5513   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887    1.3075    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -0.9029   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2328   -0.2450   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    1.8110   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    1.4668   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    3.1401   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    3.3225   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732    2.9857   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -0.1827   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159    1.4719   -2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848    0.1782   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    1.6643   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -2.3344   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -1.5193   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -1.9327   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    1.6220    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3289    2.0174    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    1.5236   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    2.8731   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097    1.6920   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    1.7956   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4267    0.9849    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998    2.1631   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    2.3316    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432   -1.3439    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6146   -1.7964    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -2.7353    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8452   -1.5042   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914   -2.6140   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -0.1849   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -2.2090    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -2.2808   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -2.1862   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -0.5453   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -1.4780    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -1.4471    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -2.5922    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    1.6574    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7991   -1.2174    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
M  END


  Mrv0541 02241211492D          

 33 37  0  0  0  0            999 V2000
    0.3575   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3575    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5012    1.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320    2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037054

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C2CCC3(C)C(CC=C4C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2(C)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22H,9-18H2,1-7H3,(H,32,33)

> <INCHI_KEY>
CGZZFWMLSVHLFZ-UHFFFAOYSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.6844

> <EXACT_MASS>
454.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.27491585546861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
7.158361139000001

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.958292729861736

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615416126096791

> <JCHEM_PKA_STRONGEST_BASIC>
-7.470885013133387

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
132.80219999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037054
     RDKit          3D
Katononic acid
 79 83  0  0  0  0  0  0  0  0999 V2000
    4.8569   -2.2559    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.7436    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.3345    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7403   -1.1882    1.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211    1.0166    1.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117   -0.2321   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    1.1716   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    1.2596   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.7765   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    0.7034   -1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    0.5899   -1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.2379   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -1.5537   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711    0.5409    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    1.0540    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    0.9662    1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    0.6825    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    0.7972   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    1.8701   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    1.4720    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590    1.6934    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954    0.3569    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8519    0.1262    1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -0.7801    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703   -1.6945    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045   -1.5564   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687   -0.3926   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282   -1.6199   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672   -1.2209   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -0.5376   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -1.5351    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    0.7649    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -0.3394    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804   -2.6519    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -2.7126    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -2.5513   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887    1.3075    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -0.9029   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2328   -0.2450   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    1.8110   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    1.4668   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    3.1401   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    3.3225   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732    2.9857   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -0.1827   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159    1.4719   -2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848    0.1782   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    1.6643   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -2.3344   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -1.5193   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -1.9327   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    1.6220    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    0.3408    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    2.0174    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    1.5236   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    2.8731   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097    1.6920   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    1.7956   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    2.5230    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    0.9849    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998    2.1631   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    2.3316    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432   -1.3439    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6146   -1.7964    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -2.7353    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919   -1.1801   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452   -1.5042   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914   -2.6140   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -0.1849   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -2.2090    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -2.2808   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -2.1862   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -0.5453   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -1.4780    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -1.4471    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -2.5922    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    1.6574    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251   -0.1441    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -1.2174    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 14 32  1  0
 32 33  1  0
 33  2  1  0
 32  8  1  0
 30 12  1  0
 30 17  1  0
 27 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.667  -2.265   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.667  -1.495   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667   0.045   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.667   0.815   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.002   0.045   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.334   0.815   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.334   2.355   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.669   3.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.660   4.306   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.667  -3.805   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.667  -4.575   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.000  -3.805   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.000  -2.265   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.000  -0.725   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.001   2.355   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.001   0.815   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.669   0.045   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.001  -0.725   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.161   4.039   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.678   4.306   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.204   5.753   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.669  -1.495   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.334  -2.265   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.002  -1.495   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.002  -3.035   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.334  -1.495   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.666  -2.265   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.666  -3.805   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.001  -4.575   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.325  -5.753   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.334  -4.575   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.344  -5.753   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.437  -3.600   0.000  0.00  0.00           C+0
CONECT    1    2   10   24   33                                             
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15   20                                             
CONECT    9    8                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13    2   12   14   26                                             
CONECT   14   13                                                            
CONECT   15    8   16                                                       
CONECT   16   15   17                                                       
CONECT   17    6   16   18   22                                             
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    8   19   21                                                  
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24                                                       
CONECT   24    1    5   23   25                                             
CONECT   25   24                                                            
CONECT   26   13   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   12   28   30   32                                             
CONECT   32   31                                                            
CONECT   33    1                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0037054
HETATM    1  C1  UNL     1       4.857  -2.256   0.548  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.816  -0.744   0.618  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.967  -0.334   1.472  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.740  -1.188   1.971  1.00  0.00           O  
HETATM    5  O2  UNL     1       6.221   1.017   1.744  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.112  -0.232  -0.757  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.671   1.172  -0.990  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.189   1.260  -0.782  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.886   2.777  -0.820  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.493   0.703  -1.971  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.987   0.590  -1.834  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.713  -0.238  -0.608  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.401  -1.554  -0.846  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.271   0.541   0.518  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.496   1.054   1.440  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.981   0.966   1.532  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.468   0.682   0.121  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.899   0.797  -0.136  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.088   1.870  -1.249  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.584   1.472   1.061  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.059   1.693   0.783  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.695   0.357   0.710  1.00  0.00           C  
HETATM   23  O3  UNL     1      -6.852   0.126   1.012  1.00  0.00           O  
HETATM   24  C21 UNL     1      -4.868  -0.780   0.235  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.670  -1.695   1.399  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.804  -1.556  -0.725  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.669  -0.393  -0.546  1.00  0.00           C  
HETATM   28  C25 UNL     1      -2.828  -1.620  -0.823  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.467  -1.221  -1.411  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.720  -0.538  -0.306  1.00  0.00           C  
HETATM   31  C28 UNL     1      -0.665  -1.535   0.846  1.00  0.00           C  
HETATM   32  C29 UNL     1       2.759   0.765   0.563  1.00  0.00           C  
HETATM   33  C30 UNL     1       3.509  -0.339   1.193  1.00  0.00           C  
HETATM   34  H1  UNL     1       5.880  -2.652   0.709  1.00  0.00           H  
HETATM   35  H2  UNL     1       4.115  -2.713   1.234  1.00  0.00           H  
HETATM   36  H3  UNL     1       4.558  -2.551  -0.474  1.00  0.00           H  
HETATM   37  H4  UNL     1       7.189   1.308   1.632  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.723  -0.903  -1.551  1.00  0.00           H  
HETATM   39  H6  UNL     1       6.233  -0.245  -0.914  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.152   1.811  -0.210  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.939   1.467  -2.004  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.970   3.140  -1.869  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.644   3.322  -0.214  1.00  0.00           H  
HETATM   44  H11 UNL     1       1.873   2.986  -0.468  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.968  -0.183  -2.428  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.616   1.472  -2.804  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.585   0.178  -2.759  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.668   1.664  -1.693  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.218  -2.334  -0.117  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.470  -1.519  -1.025  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.977  -1.933  -1.826  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.967   1.622   2.259  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.362   0.341   2.312  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.329   2.017   1.762  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.932   1.524  -0.439  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.083   2.873  -0.844  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.010   1.692  -1.807  1.00  0.00           H  
HETATM   58  H25 UNL     1      -2.241   1.796  -1.975  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.154   2.523   1.084  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.427   0.985   2.006  1.00  0.00           H  
HETATM   61  H28 UNL     1      -5.200   2.163  -0.221  1.00  0.00           H  
HETATM   62  H29 UNL     1      -5.481   2.332   1.568  1.00  0.00           H  
HETATM   63  H30 UNL     1      -3.843  -1.344   2.039  1.00  0.00           H  
HETATM   64  H31 UNL     1      -5.615  -1.796   2.005  1.00  0.00           H  
HETATM   65  H32 UNL     1      -4.433  -2.735   1.099  1.00  0.00           H  
HETATM   66  H33 UNL     1      -5.692  -1.180  -1.757  1.00  0.00           H  
HETATM   67  H34 UNL     1      -6.845  -1.504  -0.358  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.491  -2.614  -0.699  1.00  0.00           H  
HETATM   69  H36 UNL     1      -4.103  -0.185  -1.586  1.00  0.00           H  
HETATM   70  H37 UNL     1      -2.762  -2.209   0.083  1.00  0.00           H  
HETATM   71  H38 UNL     1      -3.283  -2.281  -1.607  1.00  0.00           H  
HETATM   72  H39 UNL     1      -1.027  -2.186  -1.734  1.00  0.00           H  
HETATM   73  H40 UNL     1      -1.685  -0.545  -2.251  1.00  0.00           H  
HETATM   74  H41 UNL     1      -1.544  -1.478   1.514  1.00  0.00           H  
HETATM   75  H42 UNL     1       0.267  -1.447   1.438  1.00  0.00           H  
HETATM   76  H43 UNL     1      -0.698  -2.592   0.469  1.00  0.00           H  
HETATM   77  H44 UNL     1       2.935   1.657   1.249  1.00  0.00           H  
HETATM   78  H45 UNL     1       3.725  -0.144   2.297  1.00  0.00           H  
HETATM   79  H46 UNL     1       2.799  -1.217   1.300  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    6   33
CONECT    3    4    4    5
CONECT    5   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   10   32
CONECT    9   42   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   14   30
CONECT   13   49   50   51
CONECT   14   15   15   32
CONECT   15   16   52
CONECT   16   17   53   54
CONECT   17   18   30   55
CONECT   18   19   20   27
CONECT   19   56   57   58
CONECT   20   21   59   60
CONECT   21   22   61   62
CONECT   22   23   23   24
CONECT   24   25   26   27
CONECT   25   63   64   65
CONECT   26   66   67   68
CONECT   27   28   69
CONECT   28   29   70   71
CONECT   29   30   72   73
CONECT   30   31
CONECT   31   74   75   76
CONECT   32   33   77
CONECT   33   78   79
END

HMDB0037054
     RDKit          3D
Katononic acid
 79 83  0  0  0  0  0  0  0  0999 V2000
    4.8569   -2.2559    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.7436    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.3345    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7403   -1.1882    1.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211    1.0166    1.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117   -0.2321   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    1.1716   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    1.2596   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.7765   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    0.7034   -1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    0.5899   -1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.2379   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -1.5537   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711    0.5409    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    1.0540    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    0.9662    1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    0.6825    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    0.7972   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    1.8701   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    1.4720    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590    1.6934    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954    0.3569    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8519    0.1262    1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -0.7801    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703   -1.6945    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045   -1.5564   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687   -0.3926   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282   -1.6199   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672   -1.2209   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -0.5376   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -1.5351    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    0.7649    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -0.3394    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804   -2.6519    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -2.7126    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -2.5513   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887    1.3075    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -0.9029   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2328   -0.2450   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    1.8110   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    1.4668   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    3.1401   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    3.3225   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732    2.9857   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -0.1827   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159    1.4719   -2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848    0.1782   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    1.6643   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -2.3344   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -1.5193   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -1.9327   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    1.6220    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    0.3408    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    2.0174    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    1.5236   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    2.8731   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097    1.6920   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    1.7956   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    2.5230    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    0.9849    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998    2.1631   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    2.3316    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432   -1.3439    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6146   -1.7964    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -2.7353    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919   -1.1801   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452   -1.5042   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914   -2.6140   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -0.1849   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -2.2090    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -2.2808   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -2.1862   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -0.5453   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -1.4780    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -1.4471    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -2.5922    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    1.6574    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251   -0.1441    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -1.2174    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 14 32  1  0
 32 33  1  0
 33  2  1  0
 32  8  1  0
 30 12  1  0
 30 17  1  0
 27 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Katononate	Generator
3-oxo-12-Oleanen-29-Oic acid	HMDB
2,4a,6a,6b,9,9,12a-Heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate	Generator

Chemical Formula

C₃₀H₄₆O₃

Average Molecular Weight

454.6844

Monoisotopic Molecular Weight

454.344695338

IUPAC Name

2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

Traditional Name

2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-2-carboxylic acid

CAS Registry Number

76094-29-6

SMILES

CC1(C)C2CCC3(C)C(CC=C4C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2(C)CCC1=O

InChI Identifier

InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22H,9-18H2,1-7H3,(H,32,33)

InChI Key

CGZZFWMLSVHLFZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0037054)
Cell membrane (HMDB: HMDB0037054)

Cellular substructure

Extracellular (HMDB: HMDB0037054)
Membrane (HMDB: HMDB0037054)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037054)

Source

Endogenous

Endogenous (HMDB: HMDB0037054)

Plant

Plant (HMDB: HMDB0037054)

Animal

Animal (HMDB: HMDB0037054)

Exogenous

Food

Food (HMDB: HMDB0037054)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037054)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037054)

Cellular process

Cell signaling (HMDB: HMDB0037054)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037054)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037054)

Nutrient

Nutrient (HMDB: HMDB0037054)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037054)

Emulsifier (HMDB: HMDB0037054)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	246 - 249 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0015 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0004 g/L	ALOGPS
logP	7.21	ALOGPS
logP	7.16	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	132.8 m³·mol⁻¹	ChemAxon
Polarizability	54.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.553	31661259
DarkChem	[M-H]-	198.135	31661259
DeepCCS	[M-2H]-	253.508	30932474
DeepCCS	[M+Na]+	228.736	30932474
AllCCS	[M+H]+	217.0	32859911
AllCCS	[M+H-H2O]+	215.3	32859911
AllCCS	[M+NH4]+	218.5	32859911
AllCCS	[M+Na]+	219.0	32859911
AllCCS	[M-H]-	214.1	32859911
AllCCS	[M+Na-2H]-	215.9	32859911
AllCCS	[M+HCOO]-	218.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Katononic acid	CC1(C)C2CCC3(C)C(CC=C4C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2(C)CCC1=O	3256.3	Standard polar	33892256
Katononic acid	CC1(C)C2CCC3(C)C(CC=C4C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2(C)CCC1=O	3575.0	Standard non polar	33892256
Katononic acid	CC1(C)C2CCC3(C)C(CC=C4C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2(C)CCC1=O	3728.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Katononic acid,1TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1	3672.0	Semi standard non polar	33892256
Katononic acid,1TMS,isomer #2	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3788.8	Semi standard non polar	33892256
Katononic acid,2TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3685.3	Semi standard non polar	33892256
Katononic acid,2TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3480.4	Standard non polar	33892256
Katononic acid,1TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1	3915.1	Semi standard non polar	33892256
Katononic acid,1TBDMS,isomer #2	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4006.4	Semi standard non polar	33892256
Katononic acid,2TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4145.8	Semi standard non polar	33892256
Katononic acid,2TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	3889.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Katononic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-0028900000-e30fc3e3630a9131f1f5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Katononic acid GC-MS (1 TMS) - 70eV, Positive	splash10-03di-2015970000-fc8b7b2ca3bd93c008c0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Katononic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Katononic acid 10V, Positive-QTOF	splash10-0a4i-0000900000-7976317f42fe0f1b876f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Katononic acid 20V, Positive-QTOF	splash10-0a4r-0133900000-c53dfa1c1b58bbcaba93	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Katononic acid 40V, Positive-QTOF	splash10-052s-1159300000-9891a3e1f0f96d1da36b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Katononic acid 10V, Negative-QTOF	splash10-0udi-0000900000-4c1c8d5b4a51d2dad429	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Katononic acid 20V, Negative-QTOF	splash10-0pb9-0000900000-c24d212e9f058a79fa5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Katononic acid 40V, Negative-QTOF	splash10-0006-6007900000-940752eee478ee8e94a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Katononic acid 10V, Negative-QTOF	splash10-0udi-0000900000-896a352facf680cb901f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Katononic acid 20V, Negative-QTOF	splash10-0udi-0000900000-896a352facf680cb901f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Katononic acid 40V, Negative-QTOF	splash10-0udi-0000900000-16a9bad94a93cb60d151	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Katononic acid 10V, Positive-QTOF	splash10-0a4i-0001900000-beaf36291f58e5beb2ea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Katononic acid 20V, Positive-QTOF	splash10-0pj0-2589600000-c1fde7959601a2f89df8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Katononic acid 40V, Positive-QTOF	splash10-00di-4691000000-389706152a4a28fe2a11	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016036

KNApSAcK ID

C00045565

Chemspider ID

433708

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

495453

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1858981

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Katononic acid (HMDB0037054)

MOL for HMDB0037054 (Katononic acid)

3D MOL for HMDB0037054 (Katononic acid)

3D SDF for HMDB0037054 (Katononic acid)

3D-SDF for HMDB0037054 (Katononic acid)

PDB for HMDB0037054 (Katononic acid)

3D PDB for HMDB0037054 (Katononic acid)

SMILES for HMDB0037054 (Katononic acid)

INCHI for HMDB0037054 (Katononic acid)

Structure for HMDB0037054 (Katononic acid)

3D Structure for HMDB0037054 (Katononic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra