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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:41 UTC

Update Date

2022-03-07 02:53:14 UTC

HMDB ID

HMDB0032084

Secondary Accession Numbers

HMDB32084

Metabolite Identification

Common Name

29-Norcycloartane-3,24-dione

Description

29-Norcycloartane-3,24-dione belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 29-Norcycloartane-3,24-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061306202D          

 31 35  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  7  1  0  0  0  0
 20  4  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 22 20  1  0  0  0  0
 23  9  1  0  0  0  0
 23 18  1  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 10  1  0  0  0  0
 26  5  1  0  0  0  0
 26 15  1  0  0  0  0
 26 21  1  0  0  0  0
 27  6  1  0  0  0  0
 27 13  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 14  1  0  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
 29 16  1  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 23  2  0  0  0  0
 31 24  2  0  0  0  0
M  END

HMDB0032084
     RDKit          3D
29-Norcycloartane-3,24-dione
 77 81  0  0  0  0  0  0  0  0999 V2000
    6.6185    2.3401    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0050    0.9753    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141    0.1606    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295    0.2534    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0844    0.3041    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1622   -0.2109    0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    0.3816    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342    1.2021    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734    1.0809   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    1.8752   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    0.4896   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
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 13 14  1  0
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 15 16  1  0
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 18 19  1  0
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  1 32  1  0
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  2 35  1  0
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  3 37  1  0
  3 38  1  0
  6 39  1  0
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 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
M  END


  Mrv0541 05061306202D          

 31 35  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  8  1  0  0  0  0
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 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 23  2  0  0  0  0
 31 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032084

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=O)C(C)C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/c1-18(2)23(30)9-7-19(3)21-11-13-27(6)25-10-8-22-20(4)24(31)12-14-28(22)17-29(25,28)16-15-26(21,27)5/h18-22,25H,7-17H2,1-6H3

> <INCHI_KEY>
PDLGLIDWBYGRQN-UHFFFAOYSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.6743

> <EXACT_MASS>
426.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.680495206600064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
7.0375047209999995

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.105439704448784

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
126.52719999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032084
     RDKit          3D
29-Norcycloartane-3,24-dione
 77 81  0  0  0  0  0  0  0  0999 V2000
    6.6185    2.3401    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0050    0.9753    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141    0.1606    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295    0.2534    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -0.1046   -1.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.0205    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544   -0.4494    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    0.5153   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    1.0671   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    0.2988   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    0.3928    1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -0.9340    1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -1.3521    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -2.8589    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -0.7154    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -1.6680   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630   -1.1128   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    0.3839   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6749    0.8849   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833    0.4927   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844    0.3041    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1622   -0.2109    0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    0.3816    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342    1.2021    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734    1.0809   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    1.8752   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    0.4896   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    0.0095   -1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -0.3889   -2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -0.8326   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -2.0094   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310    2.2399    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060    3.0101    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812    2.7569    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360    1.0980   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0116   -0.0838    2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5532    0.7664    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0566   -0.7861    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    0.8840    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619   -0.7866    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -1.3061   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -0.8522    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    1.4645    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    0.3920   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    1.8219   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    1.7358   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    1.2621   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    1.1730    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    0.5947    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -0.8155    2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -1.7183    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -3.1731    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -3.3833   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -3.2716    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -0.5073    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426   -2.3542    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -2.3476   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921   -1.3851   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017   -1.6374   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121    0.5315   -2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5907    1.9779   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5582    0.1608   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872   -0.2899   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8039    1.4018   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6525    0.9180    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472   -0.5963    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.1676    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    2.2865    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    2.4318    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    2.5255   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905    0.8331   -2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -0.8161   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    0.4604   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -1.1721   -2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -2.6297   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -1.7456   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -2.6869   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  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
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 10  1  0
 30 13  1  0
 27 15  1  0
 25 18  1  0
 27 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      15.015   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.909   8.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.046   0.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.019   6.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.490   7.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.125   4.698   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.032   2.538   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7    9   19                                                       
CONECT    8   10   22                                                       
CONECT    9    7   23                                                       
CONECT   10    8   25                                                       
CONECT   11   13   21                                                       
CONECT   12   14   24                                                       
CONECT   13   11   27                                                       
CONECT   14   12   28                                                       
CONECT   15   16   26                                                       
CONECT   16   15   29                                                       
CONECT   17   28   29                                                       
CONECT   18    1    2   23                                                  
CONECT   19    3    7   21                                                  
CONECT   20    4   22   24                                                  
CONECT   21   11   19   26                                                  
CONECT   22    8   20   28                                                  
CONECT   23    9   18   30                                                  
CONECT   24   12   20   31                                                  
CONECT   25   10   27   29                                                  
CONECT   26    5   15   21   27                                             
CONECT   27    6   13   25   26                                             
CONECT   28   14   17   22   29                                             
CONECT   29   16   17   25   28                                             
CONECT   30   23                                                            
CONECT   31   24                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0032084
HETATM    1  C1  UNL     1       6.618   2.340   0.907  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.005   0.975   0.390  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.714   0.161   1.450  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.730   0.253   0.078  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.575  -0.105  -1.074  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.707  -0.021   1.079  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.354  -0.449   0.603  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.537   0.515  -0.155  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.033   1.067  -1.431  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.055   0.299  -0.094  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.662   0.393   1.382  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.063  -0.934   1.626  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.614  -1.352   0.303  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.668  -2.859   0.397  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.976  -0.715   0.286  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.042  -1.668  -0.228  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.263  -1.113  -0.811  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.236   0.384  -1.112  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.675   0.885  -0.896  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.583   0.493  -2.012  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.084   0.304   0.428  1.00  0.00           C  
HETATM   22  O2  UNL     1      -7.162  -0.211   0.606  1.00  0.00           O  
HETATM   23  C21 UNL     1      -5.112   0.382   1.530  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.934   1.202   1.161  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.373   1.081  -0.192  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.184   1.875  -0.374  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.992   0.490  -0.516  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.699   0.009  -1.925  1.00  0.00           C  
HETATM   29  C27 UNL     1      -0.278  -0.389  -2.003  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.380  -0.833  -0.701  1.00  0.00           C  
HETATM   31  C29 UNL     1       1.229  -2.009  -1.122  1.00  0.00           C  
HETATM   32  H1  UNL     1       6.231   2.240   1.935  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.506   3.010   0.862  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.881   2.757   0.192  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.636   1.098  -0.493  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.012  -0.084   2.269  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.553   0.766   1.856  1.00  0.00           H  
HETATM   38  H7  UNL     1       8.057  -0.786   1.000  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.631   0.884   1.760  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.162  -0.787   1.778  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.583  -1.306  -0.117  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.843  -0.852   1.504  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.598   1.465   0.519  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.237   0.392  -2.253  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.829   1.822  -1.241  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.193   1.736  -1.850  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.645   1.262  -0.535  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.066   1.173   1.598  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.536   0.595   2.038  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.780  -0.815   2.370  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.695  -1.718   2.030  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.531  -3.173   1.059  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.851  -3.383  -0.538  1.00  0.00           H  
HETATM   54  H23 UNL     1       0.216  -3.272   0.970  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.269  -0.507   1.335  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.343  -2.354   0.621  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.530  -2.348  -0.950  1.00  0.00           H  
HETATM   58  H27 UNL     1      -5.192  -1.385  -0.228  1.00  0.00           H  
HETATM   59  H28 UNL     1      -4.502  -1.637  -1.791  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.012   0.532  -2.187  1.00  0.00           H  
HETATM   61  H30 UNL     1      -5.591   1.978  -0.742  1.00  0.00           H  
HETATM   62  H31 UNL     1      -7.558   0.161  -1.586  1.00  0.00           H  
HETATM   63  H32 UNL     1      -6.087  -0.290  -2.616  1.00  0.00           H  
HETATM   64  H33 UNL     1      -6.804   1.402  -2.606  1.00  0.00           H  
HETATM   65  H34 UNL     1      -5.652   0.918   2.371  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.847  -0.596   1.994  1.00  0.00           H  
HETATM   67  H36 UNL     1      -3.182   1.168   2.005  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.282   2.287   1.236  1.00  0.00           H  
HETATM   69  H38 UNL     1      -1.708   2.432   0.433  1.00  0.00           H  
HETATM   70  H39 UNL     1      -2.205   2.525  -1.301  1.00  0.00           H  
HETATM   71  H40 UNL     1      -1.891   0.833  -2.680  1.00  0.00           H  
HETATM   72  H41 UNL     1      -2.318  -0.816  -2.269  1.00  0.00           H  
HETATM   73  H42 UNL     1       0.305   0.460  -2.413  1.00  0.00           H  
HETATM   74  H43 UNL     1      -0.175  -1.172  -2.815  1.00  0.00           H  
HETATM   75  H44 UNL     1       1.628  -2.630  -0.337  1.00  0.00           H  
HETATM   76  H45 UNL     1       2.039  -1.746  -1.817  1.00  0.00           H  
HETATM   77  H46 UNL     1       0.572  -2.687  -1.753  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5    5    6
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   10   43
CONECT    9   44   45   46
CONECT   10   11   30   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   15   30
CONECT   14   52   53   54
CONECT   15   16   27   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   25   60
CONECT   19   20   21   61
CONECT   20   62   63   64
CONECT   21   22   22   23
CONECT   23   24   65   66
CONECT   24   25   67   68
CONECT   25   26   27
CONECT   26   27   69   70
CONECT   27   28
CONECT   28   29   71   72
CONECT   29   30   73   74
CONECT   30   31
CONECT   31   75   76   77
END

HMDB0032084
     RDKit          3D
29-Norcycloartane-3,24-dione
 77 81  0  0  0  0  0  0  0  0999 V2000
    6.6185    2.3401    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0050    0.9753    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141    0.1606    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295    0.2534    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -0.1046   -1.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.0205    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544   -0.4494    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    0.5153   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    1.0671   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    0.2988   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    0.3928    1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -0.9340    1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -1.3521    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -2.8589    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -0.7154    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -1.6680   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630   -1.1128   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    0.3839   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6749    0.8849   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833    0.4927   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844    0.3041    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1622   -0.2109    0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    0.3816    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342    1.2021    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734    1.0809   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    1.8752   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    0.4896   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    0.0095   -1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -0.3889   -2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -0.8326   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -2.0094   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310    2.2399    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060    3.0101    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812    2.7569    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360    1.0980   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0116   -0.0838    2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5532    0.7664    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0566   -0.7861    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    0.8840    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619   -0.7866    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -1.3061   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -0.8522    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    1.4645    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    0.3920   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    1.8219   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    1.7358   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    1.2621   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    1.1730    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    0.5947    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -0.8155    2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -1.7183    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -3.1731    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -3.3833   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -3.2716    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -0.5073    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426   -2.3542    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -2.3476   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921   -1.3851   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017   -1.6374   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121    0.5315   -2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5907    1.9779   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5582    0.1608   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872   -0.2899   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8039    1.4018   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6525    0.9180    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472   -0.5963    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.1676    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    2.2865    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    2.4318    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    2.5255   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905    0.8331   -2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -0.8161   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    0.4604   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -1.1721   -2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -2.6297   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -1.7456   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -2.6869   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  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
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 10  1  0
 30 13  1  0
 27 15  1  0
 25 18  1  0
 27 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆O₂

Average Molecular Weight

426.6743

Monoisotopic Molecular Weight

426.349780716

IUPAC Name

7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

Traditional Name

7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

CAS Registry Number

207850-22-4

SMILES

CC(CCC(=O)C(C)C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C

InChI Identifier

InChI=1S/C29H46O2/c1-18(2)23(30)9-7-19(3)21-11-13-27(6)25-10-8-22-20(4)24(31)12-14-28(22)17-29(25,28)16-15-26(21,27)5/h18-22,25H,7-17H2,1-6H3

InChI Key

PDLGLIDWBYGRQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Triterpenoid
Cycloartane-skeleton
24-oxosteroid
Bile acid, alcohol, or derivatives
3-oxosteroid
Oxosteroid
Cyclic ketone
Ketone
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0032084)
Cell membrane (HMDB: HMDB0032084)

Biofluid or Excreta

Urine (HMDB: HMDB0032084)

Tissue substructure

Hepatic tissue (HMDB: HMDB0032084)

Cellular substructure

Extracellular (HMDB: HMDB0032084)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032084)

Source

Endogenous

Endogenous (HMDB: HMDB0032084)

Plant

Plant (HMDB: HMDB0032084)

Animal

Animal (HMDB: HMDB0032084)

Exogenous

Food

Food (HMDB: HMDB0032084)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032084)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032084)

Cellular process

Cell signaling (HMDB: HMDB0032084)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032084)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032084)

Molecular messenger

Signaling molecule (HMDB: HMDB0032084)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032084)

Emulsifier (HMDB: HMDB0032084)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.6e-05 g/L	ALOGPS
logP	5.46	ALOGPS
logP	7.04	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.53 m³·mol⁻¹	ChemAxon
Polarizability	52.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.648	31661259
DarkChem	[M-H]-	193.133	31661259
DeepCCS	[M-2H]-	242.107	30932474
DeepCCS	[M+Na]+	217.335	30932474
AllCCS	[M+H]+	209.9	32859911
AllCCS	[M+H-H2O]+	208.0	32859911
AllCCS	[M+NH4]+	211.6	32859911
AllCCS	[M+Na]+	212.1	32859911
AllCCS	[M-H]-	209.3	32859911
AllCCS	[M+Na-2H]-	211.3	32859911
AllCCS	[M+HCOO]-	213.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
29-Norcycloartane-3,24-dione	CC(CCC(=O)C(C)C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C	3218.5	Standard polar	33892256
29-Norcycloartane-3,24-dione	CC(CCC(=O)C(C)C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C	3396.7	Standard non polar	33892256
29-Norcycloartane-3,24-dione	CC(CCC(=O)C(C)C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C	3508.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
29-Norcycloartane-3,24-dione,1TMS,isomer #1	CC(C)=C(CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC45CC35CCC12C)O[Si](C)(C)C	3606.5	Semi standard non polar	33892256
29-Norcycloartane-3,24-dione,1TMS,isomer #1	CC(C)=C(CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC45CC35CCC12C)O[Si](C)(C)C	3527.7	Standard non polar	33892256
29-Norcycloartane-3,24-dione,1TMS,isomer #2	CC1=C(O[Si](C)(C)C)CCC23CC24CCC2(C)C(C(C)CCC(=O)C(C)C)CCC2(C)C4CCC13	3583.8	Semi standard non polar	33892256
29-Norcycloartane-3,24-dione,1TMS,isomer #2	CC1=C(O[Si](C)(C)C)CCC23CC24CCC2(C)C(C(C)CCC(=O)C(C)C)CCC2(C)C4CCC13	3389.6	Standard non polar	33892256
29-Norcycloartane-3,24-dione,1TMS,isomer #3	CC(C)C(=CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC45CC35CCC12C)O[Si](C)(C)C	3601.3	Semi standard non polar	33892256
29-Norcycloartane-3,24-dione,1TMS,isomer #3	CC(C)C(=CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC45CC35CCC12C)O[Si](C)(C)C	3475.9	Standard non polar	33892256
29-Norcycloartane-3,24-dione,1TMS,isomer #4	CC(C)C(=O)CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C	3564.5	Semi standard non polar	33892256
29-Norcycloartane-3,24-dione,1TMS,isomer #4	CC(C)C(=O)CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C	3288.7	Standard non polar	33892256
29-Norcycloartane-3,24-dione,2TMS,isomer #1	CC(C)=C(CCC(C)C1CCC2(C)C3CCC4C(C)=C(O[Si](C)(C)C)CCC45CC35CCC12C)O[Si](C)(C)C	3604.1	Semi standard non polar	33892256
29-Norcycloartane-3,24-dione,2TMS,isomer #1	CC(C)=C(CCC(C)C1CCC2(C)C3CCC4C(C)=C(O[Si](C)(C)C)CCC45CC35CCC12C)O[Si](C)(C)C	3514.9	Standard non polar	33892256
29-Norcycloartane-3,24-dione,2TMS,isomer #2	CC(C)=C(CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C)O[Si](C)(C)C	3565.3	Semi standard non polar	33892256
29-Norcycloartane-3,24-dione,2TMS,isomer #2	CC(C)=C(CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C)O[Si](C)(C)C	3433.8	Standard non polar	33892256
29-Norcycloartane-3,24-dione,2TMS,isomer #3	CC1=C(O[Si](C)(C)C)CCC23CC24CCC2(C)C(C(C)CC=C(O[Si](C)(C)C)C(C)C)CCC2(C)C4CCC13	3596.5	Semi standard non polar	33892256
29-Norcycloartane-3,24-dione,2TMS,isomer #3	CC1=C(O[Si](C)(C)C)CCC23CC24CCC2(C)C(C(C)CC=C(O[Si](C)(C)C)C(C)C)CCC2(C)C4CCC13	3447.6	Standard non polar	33892256
29-Norcycloartane-3,24-dione,2TMS,isomer #4	CC(C)C(=CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C)O[Si](C)(C)C	3545.7	Semi standard non polar	33892256
29-Norcycloartane-3,24-dione,2TMS,isomer #4	CC(C)C(=CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C)O[Si](C)(C)C	3341.5	Standard non polar	33892256
29-Norcycloartane-3,24-dione,1TBDMS,isomer #1	CC(C)=C(CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC45CC35CCC12C)O[Si](C)(C)C(C)(C)C	3843.3	Semi standard non polar	33892256
29-Norcycloartane-3,24-dione,1TBDMS,isomer #1	CC(C)=C(CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC45CC35CCC12C)O[Si](C)(C)C(C)(C)C	3804.5	Standard non polar	33892256
29-Norcycloartane-3,24-dione,1TBDMS,isomer #2	CC1=C(O[Si](C)(C)C(C)(C)C)CCC23CC24CCC2(C)C(C(C)CCC(=O)C(C)C)CCC2(C)C4CCC13	3799.7	Semi standard non polar	33892256
29-Norcycloartane-3,24-dione,1TBDMS,isomer #2	CC1=C(O[Si](C)(C)C(C)(C)C)CCC23CC24CCC2(C)C(C(C)CCC(=O)C(C)C)CCC2(C)C4CCC13	3626.7	Standard non polar	33892256
29-Norcycloartane-3,24-dione,1TBDMS,isomer #3	CC(C)C(=CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC45CC35CCC12C)O[Si](C)(C)C(C)(C)C	3847.4	Semi standard non polar	33892256
29-Norcycloartane-3,24-dione,1TBDMS,isomer #3	CC(C)C(=CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC45CC35CCC12C)O[Si](C)(C)C(C)(C)C	3747.9	Standard non polar	33892256
29-Norcycloartane-3,24-dione,1TBDMS,isomer #4	CC(C)C(=O)CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C	3790.3	Semi standard non polar	33892256
29-Norcycloartane-3,24-dione,1TBDMS,isomer #4	CC(C)C(=O)CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C	3451.7	Standard non polar	33892256
29-Norcycloartane-3,24-dione,2TBDMS,isomer #1	CC(C)=C(CCC(C)C1CCC2(C)C3CCC4C(C)=C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C)O[Si](C)(C)C(C)(C)C	4051.7	Semi standard non polar	33892256
29-Norcycloartane-3,24-dione,2TBDMS,isomer #1	CC(C)=C(CCC(C)C1CCC2(C)C3CCC4C(C)=C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C)O[Si](C)(C)C(C)(C)C	4006.5	Standard non polar	33892256
29-Norcycloartane-3,24-dione,2TBDMS,isomer #2	CC(C)=C(CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C)O[Si](C)(C)C(C)(C)C	4030.6	Semi standard non polar	33892256
29-Norcycloartane-3,24-dione,2TBDMS,isomer #2	CC(C)=C(CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C)O[Si](C)(C)C(C)(C)C	3800.5	Standard non polar	33892256
29-Norcycloartane-3,24-dione,2TBDMS,isomer #3	CC1=C(O[Si](C)(C)C(C)(C)C)CCC23CC24CCC2(C)C(C(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C)CCC2(C)C4CCC13	4042.9	Semi standard non polar	33892256
29-Norcycloartane-3,24-dione,2TBDMS,isomer #3	CC1=C(O[Si](C)(C)C(C)(C)C)CCC23CC24CCC2(C)C(C(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C)CCC2(C)C4CCC13	3929.9	Standard non polar	33892256
29-Norcycloartane-3,24-dione,2TBDMS,isomer #4	CC(C)C(=CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C)O[Si](C)(C)C(C)(C)C	4012.1	Semi standard non polar	33892256
29-Norcycloartane-3,24-dione,2TBDMS,isomer #4	CC(C)C(=CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C)O[Si](C)(C)C(C)(C)C	3717.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 29-Norcycloartane-3,24-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vp-4039200000-8bcbe4eb1e7ea617d693	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 29-Norcycloartane-3,24-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 29-Norcycloartane-3,24-dione 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 - 29-Norcycloartane-3,24-dione 10V, Positive-QTOF	splash10-004i-1002900000-85e2b5f0b222b231217c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 29-Norcycloartane-3,24-dione 20V, Positive-QTOF	splash10-00di-9005200000-99d9aeba72e2ba2f0c25	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 29-Norcycloartane-3,24-dione 40V, Positive-QTOF	splash10-00di-9012000000-b19d662cd3ced48ead53	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 29-Norcycloartane-3,24-dione 10V, Negative-QTOF	splash10-004i-0000900000-31d1e86e9ce21bdc0600	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 29-Norcycloartane-3,24-dione 20V, Negative-QTOF	splash10-004i-4003900000-305989f8f576971c4984	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 29-Norcycloartane-3,24-dione 40V, Negative-QTOF	splash10-067i-9002100000-62dd74e01f9904a8f6c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 29-Norcycloartane-3,24-dione 10V, Positive-QTOF	splash10-0a6r-4429700000-687e08ac650c6072bb14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 29-Norcycloartane-3,24-dione 20V, Positive-QTOF	splash10-08gl-9612100000-a4d813b839aa89560ed6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 29-Norcycloartane-3,24-dione 40V, Positive-QTOF	splash10-0a6u-7940300000-7949ff2000758699ea17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 29-Norcycloartane-3,24-dione 10V, Negative-QTOF	splash10-004i-0000900000-e0002f0b464d749332dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 29-Norcycloartane-3,24-dione 20V, Negative-QTOF	splash10-004i-1000900000-ed2e4ff4e26f19e2f30a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 29-Norcycloartane-3,24-dione 40V, Negative-QTOF	splash10-00di-4006900000-30f3d75b223fff7d586f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB008800

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751253

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 29-Norcycloartane-3,24-dione (HMDB0032084)

MOL for HMDB0032084 (29-Norcycloartane-3,24-dione)

3D MOL for HMDB0032084 (29-Norcycloartane-3,24-dione)

3D SDF for HMDB0032084 (29-Norcycloartane-3,24-dione)

3D-SDF for HMDB0032084 (29-Norcycloartane-3,24-dione)

PDB for HMDB0032084 (29-Norcycloartane-3,24-dione)

3D PDB for HMDB0032084 (29-Norcycloartane-3,24-dione)

SMILES for HMDB0032084 (29-Norcycloartane-3,24-dione)

INCHI for HMDB0032084 (29-Norcycloartane-3,24-dione)

Structure for HMDB0032084 (29-Norcycloartane-3,24-dione)

3D Structure for HMDB0032084 (29-Norcycloartane-3,24-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra