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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:40 UTC

Update Date

2022-03-07 02:53:14 UTC

HMDB ID

HMDB0032083

Secondary Accession Numbers

HMDB32083

Metabolite Identification

Common Name

24-Methylenepollinastanone

Description

24-Methylenepollinastanone belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. Based on a literature review very few articles have been published on 24-Methylenepollinastanone.

Structure

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

  Mrv0541 05061306202D          

 29 33  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
    7.0311    2.5168    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
    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
    7.2266    3.9323    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
    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
    1.8758    0.5338    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
    4.3024    1.4116    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
   -0.2803    0.8741    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
    6.7202    3.2810    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
    0.5318    1.0193    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
    4.0730    2.2041    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
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 19  2  2  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  3  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 17  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 25  4  1  0  0  0  0
 25 15  1  0  0  0  0
 25 23  1  0  0  0  0
 26  5  1  0  0  0  0
 26 13  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28 16  1  0  0  0  0
 28 18  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 22  2  0  0  0  0
M  END

HMDB0032083
     RDKit          3D
24-Methylenepollinastanone
 73 77  0  0  0  0  0  0  0  0999 V2000
    5.0889   -0.1272    2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169   -0.0137    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162    0.0842    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    1.4308    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    0.0146   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -0.1526   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -0.1181   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    1.1945   -2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -0.6356   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -2.0837   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505   -2.1721    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -1.1274   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -1.6813   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -0.6987    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259   -1.9122    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -1.5657    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -0.7241    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1207   -0.5737    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201    0.8271    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988    0.9963    2.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9540    1.9186    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    1.4620   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    0.5569    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    1.2217    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    0.5028    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    1.3756   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    1.0081   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549    0.0162   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    0.7519    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118   -0.2022    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -0.1461    3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817   -0.7551    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677    0.0904    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507    1.3881   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6371    1.6067    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    2.1835    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    1.0068   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049   -0.8143   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    0.7498    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7351    2.0686   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    1.1789   -2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -0.6714   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -2.7728   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -2.4589   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -3.1769    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -1.9574    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -1.4063   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -2.7948   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -1.3513   -2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -0.5031    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -2.5421    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -2.5934    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   -2.4993    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195   -1.0760    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -1.2829   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005   -1.3228    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6928   -0.7029   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7685    2.2642   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296    2.7570    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255    0.9500   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    2.4141   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    0.8352    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218    2.3469    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    2.4231   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    1.4844   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    0.6698   -2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    1.9232   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    1.1694    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    0.1941    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    1.7111    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 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
 28  9  1  0
 28 12  1  0
 25 14  1  0
 23 17  1  0
 25 23  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
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 11 48  1  0
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 13 51  1  0
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 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
M  END

  Mrv0541 05061306202D          

 29 33  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
    7.0311    2.5168    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
    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
    7.2266    3.9323    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
    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
    1.8758    0.5338    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
    4.3024    1.4116    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
   -0.2803    0.8741    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
    6.7202    3.2810    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
    0.5318    1.0193    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
    4.0730    2.2041    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
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 19  2  2  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  3  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
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 22 11  1  0  0  0  0
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 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 25  4  1  0  0  0  0
 25 15  1  0  0  0  0
 25 23  1  0  0  0  0
 26  5  1  0  0  0  0
 26 13  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28 16  1  0  0  0  0
 28 18  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032083

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=C)CCC(C)C1CCC2(C)C3CCC4CC(=O)CCC44CC34CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-6-19(2)7-8-20(3)23-12-13-26(5)24-10-9-21-17-22(29)11-14-27(21)18-28(24,27)16-15-25(23,26)4/h20-21,23-24H,2,6-18H2,1,3-5H3

> <INCHI_KEY>
AYBINZCECLKGHP-UHFFFAOYSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.6484

> <EXACT_MASS>
396.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.840819058702586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,16-dimethyl-15-(5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
7.070123175

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.352820888873348

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
121.06289999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,16-dimethyl-15-(5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032083
     RDKit          3D
24-Methylenepollinastanone
 73 77  0  0  0  0  0  0  0  0999 V2000
    5.0889   -0.1272    2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169   -0.0137    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162    0.0842    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    1.4308    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    0.0146   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -0.1526   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -0.1181   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    1.1945   -2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -0.6356   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -2.0837   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505   -2.1721    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -1.1274   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -1.6813   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -0.6987    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259   -1.9122    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -1.5657    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -0.7241    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1207   -0.5737    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201    0.8271    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988    0.9963    2.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9540    1.9186    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    1.4620   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    0.5569    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    1.2217    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    0.5028    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    1.3756   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    1.0081   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549    0.0162   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    0.7519    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118   -0.2022    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -0.1461    3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817   -0.7551    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677    0.0904    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507    1.3881   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6371    1.6067    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    2.1835    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    1.0068   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049   -0.8143   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    0.7498    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -1.0988    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695   -0.8475   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    1.2807   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    2.0686   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    1.1789   -2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -0.6714   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -2.7728   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -2.4589   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -3.1769    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -1.9574    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -1.4063   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -2.7948   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -1.3513   -2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -0.5031    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -2.5421    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -2.5934    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   -2.4993    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195   -1.0760    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -1.2829   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005   -1.3228    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6928   -0.7029   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7685    2.2642   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296    2.7570    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255    0.9500   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    2.4141   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    0.8352    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218    2.3469    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    2.4231   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    1.4844   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    0.6698   -2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    1.9232   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    1.1694    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    0.1941    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    1.7111    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 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
 28  9  1  0
 28 12  1  0
 25 14  1  0
 23 17  1  0
 25 23  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  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      13.125   4.698   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       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.490   7.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.019   6.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.985   0.725   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      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.031   2.635   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      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.032   2.538   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    1   19                                                       
CONECT    7    8   19                                                       
CONECT    8    7   20                                                       
CONECT    9   10   21                                                       
CONECT   10    9   24                                                       
CONECT   11   14   22                                                       
CONECT   12   13   23                                                       
CONECT   13   12   26                                                       
CONECT   14   11   27                                                       
CONECT   15   16   25                                                       
CONECT   16   15   28                                                       
CONECT   17   21   22                                                       
CONECT   18   27   28                                                       
CONECT   19    2    6    7                                                  
CONECT   20    3    8   23                                                  
CONECT   21    9   17   27                                                  
CONECT   22   11   17   29                                                  
CONECT   23   12   20   25                                                  
CONECT   24   10   26   28                                                  
CONECT   25    4   15   23   26                                             
CONECT   26    5   13   24   25                                             
CONECT   27   14   18   21   28                                             
CONECT   28   16   18   24   27                                             
CONECT   29   22                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0032083
HETATM    1  C1  UNL     1       5.089  -0.127   2.103  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.717  -0.014   0.947  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.216   0.084   0.973  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.544   1.431   0.322  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.003   0.015  -0.356  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.505  -0.153  -0.053  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.707  -0.118  -1.329  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.881   1.195  -2.063  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.338  -0.636  -1.299  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.338  -2.084  -0.873  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.250  -2.172   0.215  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.704  -1.127  -0.311  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.311  -1.681  -1.569  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.758  -0.699   0.647  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.626  -1.912   0.906  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.964  -1.566   1.475  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.665  -0.724   0.433  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.121  -0.574   0.677  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.420   0.827   1.136  1.00  0.00           C  
HETATM   20  O1  UNL     1      -6.999   0.996   2.171  1.00  0.00           O  
HETATM   21  C20 UNL     1      -5.954   1.919   0.231  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.744   1.462  -0.596  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.935   0.557   0.314  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.214   1.222   1.392  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.481   0.503   0.209  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.846   1.376  -0.802  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.554   1.008  -1.401  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.255   0.016  -0.576  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.617   0.752   0.665  1.00  0.00           C  
HETATM   30  H1  UNL     1       4.012  -0.202   2.166  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.679  -0.146   3.032  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.682  -0.755   0.455  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.568   0.090   2.020  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.151   1.388  -0.710  1.00  0.00           H  
HETATM   35  H6  UNL     1       8.637   1.607   0.372  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.950   2.184   0.871  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.143   1.007  -0.831  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.305  -0.814  -1.032  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.260   0.750   0.533  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.422  -1.099   0.485  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.269  -0.848  -2.006  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.933   1.281  -2.462  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.735   2.069  -1.420  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.229   1.179  -2.953  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.017  -0.671  -2.396  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.992  -2.773  -1.670  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.298  -2.459  -0.523  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.219  -3.177   0.222  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.648  -1.957   1.206  1.00  0.00           H  
HETATM   50  H21 UNL     1      -2.406  -1.406  -1.637  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.305  -2.795  -1.568  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.876  -1.351  -2.505  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.274  -0.503   1.627  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.785  -2.542   0.008  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.121  -2.593   1.651  1.00  0.00           H  
HETATM   56  H27 UNL     1      -4.535  -2.499   1.593  1.00  0.00           H  
HETATM   57  H28 UNL     1      -3.920  -1.076   2.460  1.00  0.00           H  
HETATM   58  H29 UNL     1      -4.534  -1.283  -0.540  1.00  0.00           H  
HETATM   59  H30 UNL     1      -6.501  -1.323   1.401  1.00  0.00           H  
HETATM   60  H31 UNL     1      -6.693  -0.703  -0.265  1.00  0.00           H  
HETATM   61  H32 UNL     1      -6.768   2.264  -0.449  1.00  0.00           H  
HETATM   62  H33 UNL     1      -5.630   2.757   0.872  1.00  0.00           H  
HETATM   63  H34 UNL     1      -5.126   0.950  -1.480  1.00  0.00           H  
HETATM   64  H35 UNL     1      -4.195   2.414  -0.831  1.00  0.00           H  
HETATM   65  H36 UNL     1      -3.082   0.835   2.395  1.00  0.00           H  
HETATM   66  H37 UNL     1      -3.122   2.347   1.354  1.00  0.00           H  
HETATM   67  H38 UNL     1      -1.815   2.423  -0.373  1.00  0.00           H  
HETATM   68  H39 UNL     1      -2.583   1.484  -1.657  1.00  0.00           H  
HETATM   69  H40 UNL     1      -0.628   0.670  -2.471  1.00  0.00           H  
HETATM   70  H41 UNL     1       0.089   1.923  -1.455  1.00  0.00           H  
HETATM   71  H42 UNL     1      -0.331   1.169   1.118  1.00  0.00           H  
HETATM   72  H43 UNL     1       1.124   0.194   1.444  1.00  0.00           H  
HETATM   73  H44 UNL     1       1.138   1.711   0.359  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3    5
CONECT    3    4   32   33
CONECT    4   34   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8    9   41
CONECT    8   42   43   44
CONECT    9   10   28   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   14   28
CONECT   13   50   51   52
CONECT   14   15   25   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   23   58
CONECT   18   19   59   60
CONECT   19   20   20   21
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   25
CONECT   24   25   65   66
CONECT   25   26
CONECT   26   27   67   68
CONECT   27   28   69   70
CONECT   28   29
CONECT   29   71   72   73
END

HMDB0032083
     RDKit          3D
24-Methylenepollinastanone
 73 77  0  0  0  0  0  0  0  0999 V2000
    5.0889   -0.1272    2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169   -0.0137    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162    0.0842    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    1.4308    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    0.0146   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -0.1526   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -0.1181   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    1.1945   -2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -0.6356   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -2.0837   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505   -2.1721    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -1.1274   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -1.6813   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -0.6987    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259   -1.9122    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -1.5657    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -0.7241    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1207   -0.5737    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201    0.8271    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988    0.9963    2.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9540    1.9186    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    1.4620   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    0.5569    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    1.2217    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    0.5028    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    1.3756   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    1.0081   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549    0.0162   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    0.7519    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118   -0.2022    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -0.1461    3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817   -0.7551    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677    0.0904    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507    1.3881   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6371    1.6067    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    2.1835    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    1.0068   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049   -0.8143   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    0.7498    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -1.0988    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695   -0.8475   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    1.2807   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    2.0686   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    1.1789   -2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -0.6714   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -2.7728   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -2.4589   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -3.1769    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -1.9574    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -1.4063   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -2.7948   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -1.3513   -2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -0.5031    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -2.5421    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -2.5934    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   -2.4993    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195   -1.0760    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -1.2829   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005   -1.3228    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6928   -0.7029   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7685    2.2642   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296    2.7570    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255    0.9500   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    2.4141   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    0.8352    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218    2.3469    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    2.4231   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    1.4844   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    0.6698   -2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    1.9232   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    1.1694    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    0.1941    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    1.7111    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 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
 28  9  1  0
 28 12  1  0
 25 14  1  0
 23 17  1  0
 25 23  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
24-Methylene-28,29-dinorcycloartan-3-one	HMDB
28-Norcycloeucalenone	HMDB

Chemical Formula

C₂₈H₄₄O

Average Molecular Weight

396.6484

Monoisotopic Molecular Weight

396.33921603

IUPAC Name

12,16-dimethyl-15-(5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

Traditional Name

12,16-dimethyl-15-(5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

CAS Registry Number

149756-25-2

SMILES

CCC(=C)CCC(C)C1CCC2(C)C3CCC4CC(=O)CCC44CC34CCC12C

InChI Identifier

InChI=1S/C28H44O/c1-6-19(2)7-8-20(3)23-12-13-26(5)24-10-9-21-17-22(29)11-14-27(21)18-28(24,27)16-15-25(23,26)4/h20-21,23-24H,2,6-18H2,1,3-5H3

InChI Key

AYBINZCECLKGHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

Oxosteroid
3-oxosteroid
Cyclic ketone
Ketone
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

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032083)

Source

Endogenous

Endogenous (HMDB: HMDB0032083)

Plant

Plant (HMDB: HMDB0032083)

Exogenous

Food

Food (HMDB: HMDB0032083)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0032083)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032083)

Role

Biological role

Energy source (HMDB: HMDB0032083)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032083)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	76 - 77 °C	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	0.00025 g/L	ALOGPS
logP	5.84	ALOGPS
logP	7.07	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	121.06 m³·mol⁻¹	ChemAxon
Polarizability	49.84 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]+	193.357	31661259
DarkChem	[M-H]-	191.444	31661259
DeepCCS	[M-2H]-	234.308	30932474
DeepCCS	[M+Na]+	209.661	30932474
AllCCS	[M+H]+	206.3	32859911
AllCCS	[M+H-H2O]+	204.2	32859911
AllCCS	[M+NH4]+	208.1	32859911
AllCCS	[M+Na]+	208.7	32859911
AllCCS	[M-H]-	205.1	32859911
AllCCS	[M+Na-2H]-	206.7	32859911
AllCCS	[M+HCOO]-	208.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
24-Methylenepollinastanone	CCC(=C)CCC(C)C1CCC2(C)C3CCC4CC(=O)CCC44CC34CCC12C	3093.9	Standard polar	33892256
24-Methylenepollinastanone	CCC(=C)CCC(C)C1CCC2(C)C3CCC4CC(=O)CCC44CC34CCC12C	3127.0	Standard non polar	33892256
24-Methylenepollinastanone	CCC(=C)CCC(C)C1CCC2(C)C3CCC4CC(=O)CCC44CC34CCC12C	3210.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
24-Methylenepollinastanone,1TMS,isomer #1	C=C(CC)CCC(C)C1CCC2(C)C3CCC4CC(O[Si](C)(C)C)=CCC45CC35CCC12C	3308.2	Semi standard non polar	33892256
24-Methylenepollinastanone,1TMS,isomer #1	C=C(CC)CCC(C)C1CCC2(C)C3CCC4CC(O[Si](C)(C)C)=CCC45CC35CCC12C	3117.3	Standard non polar	33892256
24-Methylenepollinastanone,1TMS,isomer #2	C=C(CC)CCC(C)C1CCC2(C)C3CCC4C=C(O[Si](C)(C)C)CCC45CC35CCC12C	3330.6	Semi standard non polar	33892256
24-Methylenepollinastanone,1TMS,isomer #2	C=C(CC)CCC(C)C1CCC2(C)C3CCC4C=C(O[Si](C)(C)C)CCC45CC35CCC12C	3182.2	Standard non polar	33892256
24-Methylenepollinastanone,1TBDMS,isomer #1	C=C(CC)CCC(C)C1CCC2(C)C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C	3545.2	Semi standard non polar	33892256
24-Methylenepollinastanone,1TBDMS,isomer #1	C=C(CC)CCC(C)C1CCC2(C)C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C	3303.8	Standard non polar	33892256
24-Methylenepollinastanone,1TBDMS,isomer #2	C=C(CC)CCC(C)C1CCC2(C)C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C	3561.4	Semi standard non polar	33892256
24-Methylenepollinastanone,1TBDMS,isomer #2	C=C(CC)CCC(C)C1CCC2(C)C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C	3379.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Methylenepollinastanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-2129000000-86ac3b1879421dfa7b0f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Methylenepollinastanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Methylenepollinastanone 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 - 24-Methylenepollinastanone 10V, Positive-QTOF	splash10-0002-1009000000-6411a182cf678a68efce	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenepollinastanone 20V, Positive-QTOF	splash10-017i-5119000000-09a2c30b8b7047061aa2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenepollinastanone 40V, Positive-QTOF	splash10-0ldi-9157000000-0eb618a12815d7460a10	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenepollinastanone 10V, Negative-QTOF	splash10-0002-0009000000-d544a072f6b9bd0c7a2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenepollinastanone 20V, Negative-QTOF	splash10-0002-0009000000-c7550377cdb0b6f91fdd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenepollinastanone 40V, Negative-QTOF	splash10-004i-3009000000-2d7092f00f1be80a8ea9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenepollinastanone 10V, Negative-QTOF	splash10-0002-0009000000-2f6aa9af0bd8878fb6c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenepollinastanone 20V, Negative-QTOF	splash10-0002-0009000000-2f6aa9af0bd8878fb6c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenepollinastanone 40V, Negative-QTOF	splash10-0002-0009000000-b7ee5a34bffbaa5bf4d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenepollinastanone 10V, Positive-QTOF	splash10-053r-9012000000-5ae39c922f81427dadae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenepollinastanone 20V, Positive-QTOF	splash10-0a4i-9010000000-6d4333429b4e90106d56	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylenepollinastanone 40V, Positive-QTOF	splash10-0a4l-9201000000-b88840c818a45dc45db7	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

FDB008799

KNApSAcK ID

Not Available

Chemspider ID

74886382

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751252

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 24-Methylenepollinastanone (HMDB0032083)

MOL for HMDB0032083 (24-Methylenepollinastanone)

3D MOL for HMDB0032083 (24-Methylenepollinastanone)

3D SDF for HMDB0032083 (24-Methylenepollinastanone)

3D-SDF for HMDB0032083 (24-Methylenepollinastanone)

PDB for HMDB0032083 (24-Methylenepollinastanone)

3D PDB for HMDB0032083 (24-Methylenepollinastanone)

SMILES for HMDB0032083 (24-Methylenepollinastanone)

INCHI for HMDB0032083 (24-Methylenepollinastanone)

Structure for HMDB0032083 (24-Methylenepollinastanone)

3D Structure for HMDB0032083 (24-Methylenepollinastanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra