Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:17:46 UTC

Update Date

2022-03-07 02:55:10 UTC

HMDB ID

HMDB0037053

Secondary Accession Numbers

HMDB37053

Metabolite Identification

Common Name

Cymbopogone

Description

Cymbopogone belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Cymbopogone 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 05061309322D          

 31 35  0  0  0  0            999 V2000
    2.5200    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4112   -2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863   -2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116   -2.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0313    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614   -2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566    0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0096   -1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831   -0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1847   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100   -1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578   -0.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 21  1  0  0  0  0
 26  4  1  0  0  0  0
 26 13  1  0  0  0  0
 26 15  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 22  2  0  0  0  0
M  END

HMDB0037053
     RDKit          3D
Cymbopogone
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.7212    1.7650    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057    1.5730    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666    2.9068    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    0.3946    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281   -0.6660    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -1.8715   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -1.7103   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -2.9525    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -1.6997   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -1.4169   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -0.0933   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    0.9222   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    0.0052   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    1.4042   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    1.3546   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.4561   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -0.3390   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    1.3648    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223    2.5215    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    0.6023    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.6983    0.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355   -0.2891    1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -1.1912    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116   -0.2896    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -0.9455   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -2.2109   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -1.4091    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.8083    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    0.0359    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    1.4305    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -0.3855    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374    1.4786   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341    2.8509    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005    1.2985    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557    1.4422    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    3.3236    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    2.8053   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    3.7112    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    0.5171   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -0.3583    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -0.7975    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328   -1.9114   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -2.7627    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -3.1239    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -3.2636    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -3.7828   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -1.1144   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -2.7723   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620   -1.3263   -2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.2680   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    0.6444   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    0.9440   -2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    1.9407   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -0.3290   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893    2.1176   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638    1.8488    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    2.3411   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9049   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -0.9319   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.8558   -2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242    0.4591   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    1.7512   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    3.2535    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    2.2749    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    3.1051    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    0.2864    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518   -0.9412    2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299   -1.9322    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -1.7339    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.4578    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -2.1305   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -3.1403   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -2.4018   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -1.3339    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -2.5438    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -1.5675    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -0.1961    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    2.2437    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    1.5052    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    1.4846    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -0.6281    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 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
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31  4  1  0
 31  7  1  0
 29 11  1  0
 25 13  1  0
 24 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 19 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
M  END


  Mrv0541 05061309322D          

 31 35  0  0  0  0            999 V2000
    2.5200    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4112   -2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863   -2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116   -2.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0313    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614   -2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566    0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0096   -1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831   -0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1847   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100   -1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578   -0.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 21  1  0  0  0  0
 26  4  1  0  0  0  0
 26 13  1  0  0  0  0
 26 15  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037053

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC2(C)CCC3(C)C4CCC5(C)C(C)C(=O)CCC5C4(C)CCC3(C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19(2)21-11-13-26(4)15-17-29(7)24-12-14-27(5)20(3)22(31)9-10-23(27)28(24,6)16-18-30(29,8)25(21)26/h19-21,23-25H,9-18H2,1-8H3

> <INCHI_KEY>
XMXDAZKCHXDKLX-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.76569350646663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,10,13,18,19-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-one

> <ALOGPS_LOGP>
6.19

> <JCHEM_LOGP>
8.103252815666668

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.416465990819413

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
130.28259999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-isopropyl-2,5,10,13,18,19-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037053
     RDKit          3D
Cymbopogone
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.7212    1.7650    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057    1.5730    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666    2.9068    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    0.3946    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281   -0.6660    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -1.8715   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -1.7103   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -2.9525    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -1.6997   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -1.4169   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -0.0933   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    0.9222   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    0.0052   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    1.4042   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    1.3546   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.4561   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -0.3390   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    1.3648    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223    2.5215    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    0.6023    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.6983    0.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355   -0.2891    1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -1.1912    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116   -0.2896    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -0.9455   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -2.2109   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -1.4091    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.8083    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    0.0359    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    1.4305    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -0.3855    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374    1.4786   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341    2.8509    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005    1.2985    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557    1.4422    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    3.3236    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    2.8053   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    3.7112    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    0.5171   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -0.3583    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -0.7975    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328   -1.9114   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -2.7627    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -3.1239    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -3.2636    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -3.7828   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -1.1144   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -2.7723   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620   -1.3263   -2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.2680   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    0.6444   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    0.9440   -2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    1.9407   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -0.3290   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893    2.1176   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638    1.8488    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    2.3411   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9049   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -0.9319   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.8558   -2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242    0.4591   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    1.7512   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    3.2535    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    2.2749    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    3.1051    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    0.2864    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518   -0.9412    2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299   -1.9322    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -1.7339    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.4578    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -2.1305   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -3.1403   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -2.4018   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -1.3339    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -2.5438    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -1.5675    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -0.1961    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    2.2437    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    1.5052    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    1.4846    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -0.6281    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 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
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31  4  1  0
 31  7  1  0
 29 11  1  0
 25 13  1  0
 24 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 19 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  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       4.704   2.523   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.304   1.929   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.701  -3.993   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.788  -3.739   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.161  -3.970   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.912   0.066   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.542  -3.900   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.293   0.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.992   0.019   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.452   0.042   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.073  -0.631   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.081  -3.923   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.211  -2.164   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.621  -3.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.462  -3.853   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.372   0.089   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.876   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.833   0.113   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.833   1.476   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.951  -2.648   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.490  -0.026   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.741  -1.326   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.662  -1.279   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.332  -2.578   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.503  -1.186   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.712  -2.507   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.411  -2.625   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.122  -1.256   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.792  -2.554   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.042  -1.209   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.281  -1.350   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   10   22                                                       
CONECT   10    9   23                                                       
CONECT   11   13   21                                                       
CONECT   12   14   24                                                       
CONECT   13   11   26                                                       
CONECT   14   12   27                                                       
CONECT   15   17   26                                                       
CONECT   16   18   28                                                       
CONECT   17   15   29                                                       
CONECT   18   16   30                                                       
CONECT   19    1    2   21                                                  
CONECT   20    3   22   27                                                  
CONECT   21   11   19   25                                                  
CONECT   22    9   20   31                                                  
CONECT   23   10   27   28                                                  
CONECT   24   12   28   29                                                  
CONECT   25   21   26   30                                                  
CONECT   26    4   13   15   25                                             
CONECT   27    5   14   20   23                                             
CONECT   28    6   16   23   24                                             
CONECT   29    7   17   24   30                                             
CONECT   30    8   18   25   29                                             
CONECT   31   22                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0037053
HETATM    1  C1  UNL     1      -5.721   1.765   0.220  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.306   1.573   0.839  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.667   2.907   0.502  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.707   0.395   0.148  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.828  -0.666   0.510  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.346  -1.871  -0.178  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.837  -1.710  -0.094  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.364  -2.952   0.536  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.362  -1.700  -1.531  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.907  -1.417  -1.499  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.564  -0.093  -0.845  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.035   0.922  -1.860  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.945   0.005  -0.893  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.472   1.404  -0.851  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.852   1.355  -1.525  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.699   0.456  -0.663  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.511  -0.339  -1.661  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.731   1.365   0.021  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.122   2.522   0.725  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.554   0.602   0.998  1.00  0.00           C  
HETATM   21  O1  UNL     1       6.762   0.698   0.998  1.00  0.00           O  
HETATM   22  C21 UNL     1       4.835  -0.289   1.984  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.947  -1.191   1.100  1.00  0.00           C  
HETATM   24  C23 UNL     1       3.012  -0.290   0.387  1.00  0.00           C  
HETATM   25  C24 UNL     1       1.684  -0.945  -0.019  1.00  0.00           C  
HETATM   26  C25 UNL     1       2.120  -2.211  -0.782  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.897  -1.409   1.160  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.358  -0.808   1.536  1.00  0.00           C  
HETATM   29  C28 UNL     1      -1.155   0.036   0.519  1.00  0.00           C  
HETATM   30  C29 UNL     1      -0.967   1.431   1.099  1.00  0.00           C  
HETATM   31  C30 UNL     1      -2.579  -0.385   0.616  1.00  0.00           C  
HETATM   32  H1  UNL     1      -5.737   1.479  -0.828  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.934   2.851   0.275  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.500   1.299   0.858  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.556   1.442   1.903  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.076   3.324   1.342  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.026   2.805  -0.392  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.388   3.711   0.248  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.859   0.517  -0.924  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.779  -0.358   0.051  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.830  -0.797   1.592  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.733  -1.911  -1.214  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.736  -2.763   0.331  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.764  -3.124   1.581  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.334  -3.264   0.389  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.931  -3.783  -0.014  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.978  -1.114  -2.203  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.473  -2.772  -1.873  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.562  -1.326  -2.573  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.392  -2.268  -1.099  1.00  0.00           H  
HETATM   51  H20 UNL     1      -1.980   0.644  -2.376  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.314   0.944  -2.742  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.137   1.941  -1.532  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.186  -0.329  -1.957  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.889   2.118  -1.450  1.00  0.00           H  
HETATM   56  H25 UNL     1       1.664   1.849   0.111  1.00  0.00           H  
HETATM   57  H26 UNL     1       3.266   2.341  -1.716  1.00  0.00           H  
HETATM   58  H27 UNL     1       2.638   0.905  -2.539  1.00  0.00           H  
HETATM   59  H28 UNL     1       5.319  -0.932  -1.261  1.00  0.00           H  
HETATM   60  H29 UNL     1       3.867  -0.856  -2.422  1.00  0.00           H  
HETATM   61  H30 UNL     1       5.024   0.459  -2.289  1.00  0.00           H  
HETATM   62  H31 UNL     1       5.394   1.751  -0.775  1.00  0.00           H  
HETATM   63  H32 UNL     1       3.606   3.254   0.071  1.00  0.00           H  
HETATM   64  H33 UNL     1       3.499   2.275   1.595  1.00  0.00           H  
HETATM   65  H34 UNL     1       4.992   3.105   1.152  1.00  0.00           H  
HETATM   66  H35 UNL     1       4.173   0.286   2.647  1.00  0.00           H  
HETATM   67  H36 UNL     1       5.552  -0.941   2.496  1.00  0.00           H  
HETATM   68  H37 UNL     1       3.530  -1.932   1.778  1.00  0.00           H  
HETATM   69  H38 UNL     1       4.684  -1.734   0.478  1.00  0.00           H  
HETATM   70  H39 UNL     1       2.686   0.458   1.173  1.00  0.00           H  
HETATM   71  H40 UNL     1       1.872  -2.131  -1.860  1.00  0.00           H  
HETATM   72  H41 UNL     1       1.677  -3.140  -0.313  1.00  0.00           H  
HETATM   73  H42 UNL     1       3.199  -2.402  -0.731  1.00  0.00           H  
HETATM   74  H43 UNL     1       1.623  -1.334   2.038  1.00  0.00           H  
HETATM   75  H44 UNL     1       0.786  -2.544   1.162  1.00  0.00           H  
HETATM   76  H45 UNL     1      -1.034  -1.568   2.011  1.00  0.00           H  
HETATM   77  H46 UNL     1      -0.178  -0.196   2.493  1.00  0.00           H  
HETATM   78  H47 UNL     1      -0.877   2.244   0.430  1.00  0.00           H  
HETATM   79  H48 UNL     1      -0.012   1.505   1.728  1.00  0.00           H  
HETATM   80  H49 UNL     1      -1.685   1.485   1.943  1.00  0.00           H  
HETATM   81  H50 UNL     1      -2.756  -0.628   1.707  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   31   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   31
CONECT    8   44   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   13   29
CONECT   12   51   52   53
CONECT   13   14   25   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   18   24
CONECT   17   59   60   61
CONECT   18   19   20   62
CONECT   19   63   64   65
CONECT   20   21   21   22
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   70
CONECT   25   26   27
CONECT   26   71   72   73
CONECT   27   28   74   75
CONECT   28   29   76   77
CONECT   29   30   31
CONECT   30   78   79   80
CONECT   31   81
END

HMDB0037053
     RDKit          3D
Cymbopogone
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.7212    1.7650    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057    1.5730    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666    2.9068    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    0.3946    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281   -0.6660    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -1.8715   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -1.7103   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -2.9525    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -1.6997   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -1.4169   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -0.0933   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    0.9222   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    0.0052   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    1.4042   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    1.3546   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.4561   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -0.3390   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    1.3648    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223    2.5215    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    0.6023    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.6983    0.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355   -0.2891    1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -1.1912    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116   -0.2896    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -0.9455   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -2.2109   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -1.4091    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.8083    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    0.0359    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    1.4305    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -0.3855    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374    1.4786   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341    2.8509    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005    1.2985    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557    1.4422    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    3.3236    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    2.8053   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    3.7112    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    0.5171   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -0.3583    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -0.7975    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328   -1.9114   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -2.7627    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -3.1239    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -3.2636    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -3.7828   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -1.1144   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -2.7723   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620   -1.3263   -2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.2680   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    0.6444   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    0.9440   -2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    1.9407   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -0.3290   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893    2.1176   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638    1.8488    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    2.3411   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9049   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -0.9319   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.8558   -2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242    0.4591   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    1.7512   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    3.2535    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    2.2749    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    3.1051    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    0.2864    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518   -0.9412    2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299   -1.9322    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -1.7339    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.4578    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -2.1305   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -3.1403   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -2.4018   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -1.3339    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -2.5438    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -1.5675    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -0.1961    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    2.2437    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    1.5052    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    1.4846    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -0.6281    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 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
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31  4  1  0
 31  7  1  0
 29 11  1  0
 25 13  1  0
 24 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 19 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O

Average Molecular Weight

426.7174

Monoisotopic Molecular Weight

426.386166222

IUPAC Name

2,5,10,13,18,19-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-one

Traditional Name

8-isopropyl-2,5,10,13,18,19-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-one

CAS Registry Number

57789-30-7

SMILES

CC(C)C1CCC2(C)CCC3(C)C4CCC5(C)C(C)C(=O)CCC5C4(C)CCC3(C)C12

InChI Identifier

InChI=1S/C30H50O/c1-19(2)21-11-13-26(4)15-17-29(7)24-12-14-27(5)20(3)22(31)9-10-23(27)28(24,6)16-18-30(29,8)25(21)26/h19-21,23-25H,9-18H2,1-8H3

InChI Key

XMXDAZKCHXDKLX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

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: HMDB0037053)
Cell membrane (HMDB: HMDB0037053)

Cellular substructure

Extracellular (HMDB: HMDB0037053)
Membrane (HMDB: HMDB0037053)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037053)

Source

Endogenous

Endogenous (HMDB: HMDB0037053)

Plant

Plant (HMDB: HMDB0037053)

Animal

Animal (HMDB: HMDB0037053)

Exogenous

Food

Food (HMDB: HMDB0037053)

Herb and spice

Herb

Lemon grass (FooDB: FOOD00070)

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037053)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037053)

Cellular process

Cell signaling (HMDB: HMDB0037053)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037053)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037053)

Nutrient

Nutrient (HMDB: HMDB0037053)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037053)

Emulsifier (HMDB: HMDB0037053)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	262 - 265 °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	2.1e-05 g/L	ALOGPS
logP	6.19	ALOGPS
logP	8.1	ChemAxon
logS	-7.3	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	1	ChemAxon
Refractivity	130.28 m³·mol⁻¹	ChemAxon
Polarizability	53.77 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]+	196.61	31661259
DarkChem	[M-H]-	191.383	31661259
DeepCCS	[M-2H]-	246.362	30932474
DeepCCS	[M+Na]+	221.59	30932474
AllCCS	[M+H]+	213.0	32859911
AllCCS	[M+H-H2O]+	211.2	32859911
AllCCS	[M+NH4]+	214.6	32859911
AllCCS	[M+Na]+	215.1	32859911
AllCCS	[M-H]-	209.1	32859911
AllCCS	[M+Na-2H]-	210.9	32859911
AllCCS	[M+HCOO]-	213.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cymbopogone	CC(C)C1CCC2(C)CCC3(C)C4CCC5(C)C(C)C(=O)CCC5C4(C)CCC3(C)C12	3013.7	Standard polar	33892256
Cymbopogone	CC(C)C1CCC2(C)CCC3(C)C4CCC5(C)C(C)C(=O)CCC5C4(C)CCC3(C)C12	3368.2	Standard non polar	33892256
Cymbopogone	CC(C)C1CCC2(C)CCC3(C)C4CCC5(C)C(C)C(=O)CCC5C4(C)CCC3(C)C12	3379.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cymbopogone,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)CCC2C1(C)CCC1C2(C)CCC2(C)C3C(C(C)C)CCC3(C)CCC12C	3419.3	Semi standard non polar	33892256
Cymbopogone,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)CCC2C1(C)CCC1C2(C)CCC2(C)C3C(C(C)C)CCC3(C)CCC12C	3314.0	Standard non polar	33892256
Cymbopogone,1TMS,isomer #2	CC(C)C1CCC2(C)CCC3(C)C4CCC5(C)C(C)C(O[Si](C)(C)C)=CCC5C4(C)CCC3(C)C12	3409.1	Semi standard non polar	33892256
Cymbopogone,1TMS,isomer #2	CC(C)C1CCC2(C)CCC3(C)C4CCC5(C)C(C)C(O[Si](C)(C)C)=CCC5C4(C)CCC3(C)C12	3264.0	Standard non polar	33892256
Cymbopogone,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CCC2C1(C)CCC1C2(C)CCC2(C)C3C(C(C)C)CCC3(C)CCC12C	3644.4	Semi standard non polar	33892256
Cymbopogone,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CCC2C1(C)CCC1C2(C)CCC2(C)C3C(C(C)C)CCC3(C)CCC12C	3588.1	Standard non polar	33892256
Cymbopogone,1TBDMS,isomer #2	CC(C)C1CCC2(C)CCC3(C)C4CCC5(C)C(C)C(O[Si](C)(C)C(C)(C)C)=CCC5C4(C)CCC3(C)C12	3642.8	Semi standard non polar	33892256
Cymbopogone,1TBDMS,isomer #2	CC(C)C1CCC2(C)CCC3(C)C4CCC5(C)C(C)C(O[Si](C)(C)C(C)(C)C)=CCC5C4(C)CCC3(C)C12	3462.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cymbopogone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-1119400000-61e981927113751d94c2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cymbopogone 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 - Cymbopogone 10V, Positive-QTOF	splash10-004i-0002900000-1edcd15eb61e4005cbe1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymbopogone 20V, Positive-QTOF	splash10-05r0-0339500000-6d2cd5953ffddaad5a0f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymbopogone 40V, Positive-QTOF	splash10-02t9-2139200000-8699dc9b3d73005aeffa	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymbopogone 10V, Negative-QTOF	splash10-004i-0000900000-25fa949fa54ae0bf2ccb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymbopogone 20V, Negative-QTOF	splash10-004i-0000900000-5cccd4a034b7c045d583	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymbopogone 40V, Negative-QTOF	splash10-0a4l-5009500000-114ba7b907aaa109b173	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymbopogone 10V, Positive-QTOF	splash10-004i-0004900000-b7d60ced8130931c58a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymbopogone 20V, Positive-QTOF	splash10-0fhl-2933300000-94a9412ca9bf259d5048	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymbopogone 40V, Positive-QTOF	splash10-0a4i-5971000000-6147e331b0f7fd5518f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymbopogone 10V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymbopogone 20V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cymbopogone 40V, Negative-QTOF	splash10-004i-0000900000-0d4b24e00520ffdb1914	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

FDB016035

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

131752135

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 Cymbopogone (HMDB0037053)

MOL for HMDB0037053 (Cymbopogone)

3D MOL for HMDB0037053 (Cymbopogone)

3D SDF for HMDB0037053 (Cymbopogone)

3D-SDF for HMDB0037053 (Cymbopogone)

PDB for HMDB0037053 (Cymbopogone)

3D PDB for HMDB0037053 (Cymbopogone)

SMILES for HMDB0037053 (Cymbopogone)

INCHI for HMDB0037053 (Cymbopogone)

Structure for HMDB0037053 (Cymbopogone)

3D Structure for HMDB0037053 (Cymbopogone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra