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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:27 UTC

Update Date

2022-03-07 02:53:30 UTC

HMDB ID

HMDB0032882

Secondary Accession Numbers

HMDB32882

Metabolite Identification

Common Name

28-Norcyclomusalenone

Description

28-Norcyclomusalenone belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. 28-Norcyclomusalenone 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 05061306462D          

 30 34  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
    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
    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
    7.2266    3.9323    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
  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  1  2  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  7  1  0  0  0  0
 20 19  1  0  0  0  0
 21  4  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24 12  1  0  0  0  0
 24 21  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 24  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 18  1  0  0  0  0
 28 22  1  0  0  0  0
 29 16  1  0  0  0  0
 29 18  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
M  END

HMDB0032882
     RDKit          3D
28-Norcyclomusalenone
 76 80  0  0  0  0  0  0  0  0999 V2000
    6.4589    0.7140    2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418   -0.5381    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863   -1.5981    2.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -0.8851    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514   -1.4352   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    0.3333    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.1536    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    1.0005   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.9309   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    0.3828   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -0.4447   -2.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -0.9728   -2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    0.0279   -1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    0.5571   -3.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -0.5520   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -1.4682    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -2.2729    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201   -1.3557    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4335   -1.9452    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4110   -0.8896    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960   -1.1656    1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0868    0.4204    1.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755    0.8945    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963    0.0161    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    0.4112   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    0.4726   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519    1.7926   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    1.7240   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    1.1251   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075    2.2661   -2.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7822    1.5056    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426   -1.8116    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7419   -1.2556    3.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -2.5254    2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476   -1.6944    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928   -2.2096   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938   -0.6057   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8816    1.0087    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -0.8244    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -0.6519   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    1.4948    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    2.4505   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    2.7803   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    1.4325   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -0.4047   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    0.1662   -2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -1.3049   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -1.0733   -3.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -1.9955   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    1.2400   -2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -0.3737   -3.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    0.8447   -3.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -1.2234   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -2.2116   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.9806    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -2.8245   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -3.0349    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941   -1.2923    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -2.7764    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -2.2623   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621    0.4200    3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8586    1.1528    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    1.9556    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    0.8937    2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776    1.3582   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693   -0.4034   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    2.2112    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6091    2.0795   -2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902    2.4794   -2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  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
 20 21  2  0
 20 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
 29 30  1  0
 29 10  1  0
 29 13  1  0
 26 15  1  0
 24 18  1  0
 26 24  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
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  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
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 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END


  Mrv0541 05061306462D          

 30 34  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
    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
    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
    7.2266    3.9323    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
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    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
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
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 16 15  1  0  0  0  0
 19  1  2  0  0  0  0
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 20  7  1  0  0  0  0
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 21  4  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 22 17  1  0  0  0  0
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 23 17  1  0  0  0  0
 24 12  1  0  0  0  0
 24 21  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 24  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 18  1  0  0  0  0
 28 22  1  0  0  0  0
 29 16  1  0  0  0  0
 29 18  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
M  END
> <DATABASE_ID>
HMDB0032882

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h20-22,24-25H,1,7-18H2,2-6H3

> <INCHI_KEY>
UWHKELQKZGZXIE-UHFFFAOYSA-N

> <FORMULA>
C29H46O

> <MOLECULAR_WEIGHT>
410.6749

> <EXACT_MASS>
410.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.52068191893541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(5,6-dimethylhept-6-en-2-yl)-12,16-dimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
7.357142271333332

> <ALOGPS_LOGS>
-6.43

> <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>
125.61149999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(5,6-dimethylhept-6-en-2-yl)-12,16-dimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032882
     RDKit          3D
28-Norcyclomusalenone
 76 80  0  0  0  0  0  0  0  0999 V2000
    6.4589    0.7140    2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418   -0.5381    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863   -1.5981    2.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -0.8851    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514   -1.4352   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    0.3333    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.1536    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    1.0005   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.9309   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    0.3828   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -0.4447   -2.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -0.9728   -2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    0.0279   -1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    0.5571   -3.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -0.5520   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -1.4682    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -2.2729    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201   -1.3557    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4335   -1.9452    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4110   -0.8896    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960   -1.1656    1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0868    0.4204    1.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755    0.8945    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963    0.0161    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    0.4112   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    0.4726   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519    1.7926   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    1.7240   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    1.1251   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075    2.2661   -2.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    0.9880    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    1.5056    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426   -1.8116    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7419   -1.2556    3.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -2.5254    2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476   -1.6944    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928   -2.2096   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938   -0.6057   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6027   -1.8085   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788    0.8101    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816    1.0087    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -0.8244    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -0.6519   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    1.4948    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    2.4505   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    2.7803   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    1.4325   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -0.4047   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    0.1662   -2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -1.3049   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -1.0733   -3.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -1.9955   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    1.2400   -2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -0.3737   -3.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    0.8447   -3.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -1.2234   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -2.2116   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.9806    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -2.8245   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -3.0349    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941   -1.2923    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -2.7764    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -2.2623   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621    0.4200    3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8586    1.1528    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    1.9556    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    0.8937    2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776    1.3582   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693   -0.4034   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    2.2112    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094    2.5928   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    2.7984    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068    1.2535    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561    3.2397   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    2.0795   -2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902    2.4794   -2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  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
 20 21  2  0
 20 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
 29 30  1  0
 29 10  1  0
 29 13  1  0
 26 15  1  0
 24 18  1  0
 26 24  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  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      13.125   4.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.968   6.757   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      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      13.490   7.340   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.548   5.330   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      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.603   4.114   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      -3.032   2.538   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7    8   20                                                       
CONECT    8    7   21                                                       
CONECT    9   10   22                                                       
CONECT   10    9   25                                                       
CONECT   11   14   23                                                       
CONECT   12   13   24                                                       
CONECT   13   12   27                                                       
CONECT   14   11   28                                                       
CONECT   15   16   26                                                       
CONECT   16   15   29                                                       
CONECT   17   22   23                                                       
CONECT   18   28   29                                                       
CONECT   19    1    2   20                                                  
CONECT   20    3    7   19                                                  
CONECT   21    4    8   24                                                  
CONECT   22    9   17   28                                                  
CONECT   23   11   17   30                                                  
CONECT   24   12   21   26                                                  
CONECT   25   10   27   29                                                  
CONECT   26    5   15   24   27                                             
CONECT   27    6   13   25   26                                             
CONECT   28   14   18   22   29                                             
CONECT   29   16   18   25   28                                             
CONECT   30   23                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0032882
HETATM    1  C1  UNL     1       6.459   0.714   2.373  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.242  -0.538   2.028  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.186  -1.598   2.437  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.055  -0.885   1.233  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.551  -1.435  -0.109  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.203   0.333   0.909  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.043  -0.154   0.106  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.097   1.000  -0.284  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.922   1.931  -1.080  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.920   0.383  -0.868  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.225  -0.445  -2.101  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.169  -0.973  -2.420  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.126   0.028  -1.873  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.895   0.557  -3.100  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.187  -0.552  -1.001  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.754  -1.468   0.094  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.019  -2.273   0.453  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.020  -1.356   1.039  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.434  -1.945   0.993  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.411  -0.890   1.359  1.00  0.00           C  
HETATM   21  O1  UNL     1      -7.596  -1.166   1.167  1.00  0.00           O  
HETATM   22  C21 UNL     1      -6.087   0.420   1.915  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.676   0.895   1.613  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.096   0.016   0.523  1.00  0.00           C  
HETATM   25  C24 UNL     1      -4.521   0.411  -0.832  1.00  0.00           C  
HETATM   26  C25 UNL     1      -3.101   0.473  -0.433  1.00  0.00           C  
HETATM   27  C26 UNL     1      -2.452   1.793  -0.123  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.965   1.724  -0.014  1.00  0.00           C  
HETATM   29  C28 UNL     1      -0.292   1.125  -1.227  1.00  0.00           C  
HETATM   30  C29 UNL     1      -0.107   2.266  -2.199  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.332   0.988   2.961  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.782   1.506   2.086  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.943  -1.812   1.640  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.742  -1.256   3.355  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.654  -2.525   2.745  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.448  -1.694   1.687  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.893  -2.210  -0.507  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.594  -0.606  -0.843  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.603  -1.809  -0.017  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.879   0.810   1.870  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.882   1.009   0.325  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.444  -0.824   0.742  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.444  -0.652  -0.801  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.842   1.495   0.677  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.613   2.451  -0.342  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.390   2.780  -1.556  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.629   1.433  -1.782  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.565  -0.405  -0.123  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.623   0.166  -2.931  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.863  -1.305  -1.909  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.182  -1.073  -3.537  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.278  -1.996  -2.039  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.693   1.240  -2.836  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.420  -0.374  -3.481  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.226   0.845  -3.913  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.774  -1.223  -1.709  1.00  0.00           H  
HETATM   57  H27 UNL     1      -1.007  -2.212  -0.157  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.458  -0.981   1.030  1.00  0.00           H  
HETATM   59  H29 UNL     1      -3.384  -2.824  -0.438  1.00  0.00           H  
HETATM   60  H30 UNL     1      -2.685  -3.035   1.184  1.00  0.00           H  
HETATM   61  H31 UNL     1      -3.794  -1.292   2.147  1.00  0.00           H  
HETATM   62  H32 UNL     1      -5.542  -2.776   1.725  1.00  0.00           H  
HETATM   63  H33 UNL     1      -5.662  -2.262  -0.048  1.00  0.00           H  
HETATM   64  H34 UNL     1      -6.262   0.420   3.031  1.00  0.00           H  
HETATM   65  H35 UNL     1      -6.859   1.153   1.535  1.00  0.00           H  
HETATM   66  H36 UNL     1      -4.773   1.956   1.303  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.043   0.894   2.531  1.00  0.00           H  
HETATM   68  H38 UNL     1      -5.078   1.358  -1.004  1.00  0.00           H  
HETATM   69  H39 UNL     1      -4.869  -0.403  -1.502  1.00  0.00           H  
HETATM   70  H40 UNL     1      -2.806   2.211   0.866  1.00  0.00           H  
HETATM   71  H41 UNL     1      -2.709   2.593  -0.858  1.00  0.00           H  
HETATM   72  H42 UNL     1      -0.623   2.798   0.096  1.00  0.00           H  
HETATM   73  H43 UNL     1      -0.607   1.253   0.944  1.00  0.00           H  
HETATM   74  H44 UNL     1       0.056   3.240  -1.644  1.00  0.00           H  
HETATM   75  H45 UNL     1       0.609   2.079  -2.992  1.00  0.00           H  
HETATM   76  H46 UNL     1      -1.090   2.479  -2.719  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3    4
CONECT    3   33   34   35
CONECT    4    5    6   36
CONECT    5   37   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   10   44
CONECT    9   45   46   47
CONECT   10   11   29   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   15   29
CONECT   14   53   54   55
CONECT   15   16   26   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   24   61
CONECT   19   20   62   63
CONECT   20   21   21   22
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   26
CONECT   25   26   68   69
CONECT   26   27
CONECT   27   28   70   71
CONECT   28   29   72   73
CONECT   29   30
CONECT   30   74   75   76
END

HMDB0032882
     RDKit          3D
28-Norcyclomusalenone
 76 80  0  0  0  0  0  0  0  0999 V2000
    6.4589    0.7140    2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418   -0.5381    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863   -1.5981    2.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -0.8851    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514   -1.4352   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    0.3333    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.1536    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    1.0005   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.9309   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    0.3828   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -0.4447   -2.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -0.9728   -2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    0.0279   -1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    0.5571   -3.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -0.5520   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -1.4682    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -2.2729    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201   -1.3557    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4335   -1.9452    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4110   -0.8896    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960   -1.1656    1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0868    0.4204    1.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755    0.8945    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963    0.0161    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    0.4112   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    0.4726   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519    1.7926   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    1.7240   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    1.1251   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075    2.2661   -2.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    0.9880    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    1.5056    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426   -1.8116    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7419   -1.2556    3.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -2.5254    2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476   -1.6944    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928   -2.2096   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938   -0.6057   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6027   -1.8085   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788    0.8101    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816    1.0087    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -0.8244    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -0.6519   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    1.4948    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    2.4505   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    2.7803   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    1.4325   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -0.4047   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    0.1662   -2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -1.3049   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -1.0733   -3.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -1.9955   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    1.2400   -2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -0.3737   -3.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    0.8447   -3.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -1.2234   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -2.2116   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.9806    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -2.8245   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -3.0349    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941   -1.2923    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -2.7764    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -2.2623   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621    0.4200    3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8586    1.1528    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    1.9556    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    0.8937    2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776    1.3582   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693   -0.4034   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    2.2112    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094    2.5928   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    2.7984    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068    1.2535    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561    3.2397   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    2.0795   -2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902    2.4794   -2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  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
 20 21  2  0
 20 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
 29 30  1  0
 29 10  1  0
 29 13  1  0
 26 15  1  0
 24 18  1  0
 26 24  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
14-Methyl-9,19-cycloergost-25-en-3-one	HMDB

Chemical Formula

C₂₉H₄₆O

Average Molecular Weight

410.6749

Monoisotopic Molecular Weight

410.354866094

IUPAC Name

15-(5,6-dimethylhept-6-en-2-yl)-12,16-dimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

Traditional Name

15-(5,6-dimethylhept-6-en-2-yl)-12,16-dimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

CAS Registry Number

207850-21-3

SMILES

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

InChI Identifier

InChI=1S/C29H46O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h20-22,24-25H,1,7-18H2,2-6H3

InChI Key

UWHKELQKZGZXIE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0032882)
Cell membrane (HMDB: HMDB0032882)

Biofluid or Excreta

Urine (HMDB: HMDB0032882)

Tissue substructure

Hepatic tissue (HMDB: HMDB0032882)

Cellular substructure

Extracellular (HMDB: HMDB0032882)
Membrane (HMDB: HMDB0032882)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032882)

Source

Endogenous

Endogenous (HMDB: HMDB0032882)

Plant

Plant (HMDB: HMDB0032882)

Animal

Animal (HMDB: HMDB0032882)

Exogenous

Food

Food (HMDB: HMDB0032882)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032882)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032882)

Cellular process

Cell signaling (HMDB: HMDB0032882)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032882)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032882)

Nutrient

Nutrient (HMDB: HMDB0032882)

Molecular messenger

Signaling molecule (HMDB: HMDB0032882)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032882)

Emulsifier (HMDB: HMDB0032882)

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	0.00015 g/L	ALOGPS
logP	6.17	ALOGPS
logP	7.36	ChemAxon
logS	-6.4	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	125.61 m³·mol⁻¹	ChemAxon
Polarizability	51.52 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]+	194.269	31661259
DarkChem	[M-H]-	190.006	31661259
DeepCCS	[M-2H]-	240.311	30932474
DeepCCS	[M+Na]+	215.582	30932474
AllCCS	[M+H]+	208.4	32859911
AllCCS	[M+H-H2O]+	206.5	32859911
AllCCS	[M+NH4]+	210.2	32859911
AllCCS	[M+Na]+	210.7	32859911
AllCCS	[M-H]-	208.2	32859911
AllCCS	[M+Na-2H]-	210.0	32859911
AllCCS	[M+HCOO]-	212.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
28-Norcyclomusalenone	CC(CCC(C)C(C)=C)C1CCC2(C)C3CCC4CC(=O)CCC44CC34CCC12C	3097.2	Standard polar	33892256
28-Norcyclomusalenone	CC(CCC(C)C(C)=C)C1CCC2(C)C3CCC4CC(=O)CCC44CC34CCC12C	3200.3	Standard non polar	33892256
28-Norcyclomusalenone	CC(CCC(C)C(C)=C)C1CCC2(C)C3CCC4CC(=O)CCC44CC34CCC12C	3314.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
28-Norcyclomusalenone,1TMS,isomer #1	C=C(C)C(C)CCC(C)C1CCC2(C)C3CCC4CC(O[Si](C)(C)C)=CCC45CC35CCC12C	3400.2	Semi standard non polar	33892256
28-Norcyclomusalenone,1TMS,isomer #1	C=C(C)C(C)CCC(C)C1CCC2(C)C3CCC4CC(O[Si](C)(C)C)=CCC45CC35CCC12C	3187.4	Standard non polar	33892256
28-Norcyclomusalenone,1TMS,isomer #2	C=C(C)C(C)CCC(C)C1CCC2(C)C3CCC4C=C(O[Si](C)(C)C)CCC45CC35CCC12C	3427.6	Semi standard non polar	33892256
28-Norcyclomusalenone,1TMS,isomer #2	C=C(C)C(C)CCC(C)C1CCC2(C)C3CCC4C=C(O[Si](C)(C)C)CCC45CC35CCC12C	3255.8	Standard non polar	33892256
28-Norcyclomusalenone,1TBDMS,isomer #1	C=C(C)C(C)CCC(C)C1CCC2(C)C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C	3632.7	Semi standard non polar	33892256
28-Norcyclomusalenone,1TBDMS,isomer #1	C=C(C)C(C)CCC(C)C1CCC2(C)C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C	3375.4	Standard non polar	33892256
28-Norcyclomusalenone,1TBDMS,isomer #2	C=C(C)C(C)CCC(C)C1CCC2(C)C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C	3658.9	Semi standard non polar	33892256
28-Norcyclomusalenone,1TBDMS,isomer #2	C=C(C)C(C)CCC(C)C1CCC2(C)C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C	3453.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Norcyclomusalenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ke-4029000000-1e02436dda28abd968e6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Norcyclomusalenone 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 - 28-Norcyclomusalenone 10V, Positive-QTOF	splash10-03di-1017900000-003ad1b4650246682f19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norcyclomusalenone 20V, Positive-QTOF	splash10-001i-4019100000-971c711f66f3ac831954	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norcyclomusalenone 40V, Positive-QTOF	splash10-00lr-9058000000-28ee458c5721ec42d682	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norcyclomusalenone 10V, Negative-QTOF	splash10-0a4i-0000900000-313ec8467701e9f2282e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norcyclomusalenone 20V, Negative-QTOF	splash10-0a4i-0001900000-870c6a4482dd0f71a822	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norcyclomusalenone 40V, Negative-QTOF	splash10-0006-3019000000-1885676cf7b913c921d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norcyclomusalenone 10V, Negative-QTOF	splash10-0a4i-0000900000-84eae2c8ad8ccafd7741	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norcyclomusalenone 20V, Negative-QTOF	splash10-0a4i-0000900000-84eae2c8ad8ccafd7741	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norcyclomusalenone 40V, Negative-QTOF	splash10-0a4i-0003900000-c70c62ef2f975c5b831e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norcyclomusalenone 10V, Positive-QTOF	splash10-001r-9123200000-ee48d236352242316452	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norcyclomusalenone 20V, Positive-QTOF	splash10-05o0-9120000000-89c8ec720ff8e9e5b236	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Norcyclomusalenone 40V, Positive-QTOF	splash10-01qc-9510100000-a940b934baddd7e03036	2021-09-22	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

FDB010863

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

131751343

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 28-Norcyclomusalenone (HMDB0032882)

MOL for HMDB0032882 (28-Norcyclomusalenone)

3D MOL for HMDB0032882 (28-Norcyclomusalenone)

3D SDF for HMDB0032882 (28-Norcyclomusalenone)

3D-SDF for HMDB0032882 (28-Norcyclomusalenone)

PDB for HMDB0032882 (28-Norcyclomusalenone)

3D PDB for HMDB0032882 (28-Norcyclomusalenone)

SMILES for HMDB0032882 (28-Norcyclomusalenone)

INCHI for HMDB0032882 (28-Norcyclomusalenone)

Structure for HMDB0032882 (28-Norcyclomusalenone)

3D Structure for HMDB0032882 (28-Norcyclomusalenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra