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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:27:19 UTC

Update Date

2022-03-07 02:54:09 UTC

HMDB ID

HMDB0034578

Secondary Accession Numbers

HMDB34578

Metabolite Identification

Common Name

Deterrol stearate

Description

Deterrol stearate belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. Based on a literature review a small amount of articles have been published on Deterrol stearate.

Structure

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


  Mrv0541 05061307552D          

 35 36  0  0  0  0            999 V2000
   12.4959    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6075   11.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0339   11.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3164    7.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2104    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9249    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6394    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3538    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0683    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7828    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4972    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2117    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9262    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6406    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3551    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0696    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7841    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4985    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2130    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9275    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3895    9.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1581   10.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8716    8.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6786    7.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6742   10.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0709    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3454   11.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9146    8.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3947   10.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7854    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0911    8.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5390    9.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6419    9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6419   10.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3564    8.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  2  0  0  0  0
 24 23  2  0  0  0  0
 27  2  2  0  0  0  0
 27  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 29 25  2  0  0  0  0
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 33 20  1  0  0  0  0
 34 33  2  0  0  0  0
 35 26  1  0  0  0  0
 35 33  1  0  0  0  0
M  END

HMDB0034578
     RDKit          3D
Deterrol stearate
 85 86  0  0  0  0  0  0  0  0999 V2000
  -10.4889   -0.6644    3.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4563   -0.1370    2.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 85  1  0
M  END


  Mrv0541 05061307552D          

 35 36  0  0  0  0            999 V2000
   12.4959    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6075   11.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6419   10.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3564    8.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  2  0  0  0  0
 24 23  2  0  0  0  0
 27  2  2  0  0  0  0
 27  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 29 25  2  0  0  0  0
 29 27  1  0  0  0  0
 30 23  1  0  0  0  0
 30 26  1  0  0  0  0
 31 24  1  0  0  0  0
 31 28  2  0  0  0  0
 32 25  1  0  0  0  0
 32 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 20  1  0  0  0  0
 34 33  2  0  0  0  0
 35 26  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034578

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC1=C2C=C(C=CC(C)=C2C=C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(34)35-26-30-23-24-31-28(4)21-22-29(27(2)3)25-32(30)31/h21-25H,2,5-20,26H2,1,3-4H3

> <INCHI_KEY>
LIMRDFZTVWETFB-UHFFFAOYSA-N

> <FORMULA>
C33H50O2

> <MOLECULAR_WEIGHT>
478.7489

> <EXACT_MASS>
478.381080844

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
63.27663398649672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-methyl-7-(prop-1-en-2-yl)azulen-1-yl]methyl octadecanoate

> <ALOGPS_LOGP>
8.98

> <JCHEM_LOGP>
11.555082100000002

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.044701156524642

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
151.12700000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-methyl-7-(prop-1-en-2-yl)azulen-1-yl]methyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034578
     RDKit          3D
Deterrol stearate
 85 86  0  0  0  0  0  0  0  0999 V2000
  -10.4889   -0.6644    3.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4563   -0.1370    2.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4556    0.6106    3.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2797   -0.2724    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2619   -0.9478    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1339   -1.7456   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0721   -1.7853   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0821   -2.7911   -2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9756   -0.9310   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0522   -0.8340   -2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822    0.1177   -1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3692    0.6431   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6277    1.6888    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724    2.1490   -0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    1.3319   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    0.1222   -0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    1.8689   -1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802    0.7462   -1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    1.2774   -2.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    0.1432   -2.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.5695   -3.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    1.6545   -2.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    1.1856   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    2.3033   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774    2.2046    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    1.2725    1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -0.1629    1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856   -1.0295    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112   -0.7338    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902   -1.6191    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1839   -1.2741    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3372   -2.0921    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5974   -1.6953    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5304    0.0224   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1314    0.2915    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5885   -0.5379    4.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2862   -1.2305    3.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6493    0.4978    4.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5029    1.6951    3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4154    0.2939    3.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2728   -0.8340    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9263   -2.4410   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8165   -3.5800   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4805   -2.2616   -3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1212   -3.2821   -2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0313   -1.3749   -3.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469    0.3820   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673    1.2958    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3005    2.5371    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909    2.6934   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    2.2523   -2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -0.0514   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    0.3442   -0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.6793   -3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    2.1089   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.2992   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -0.6346   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    0.8571   -4.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -0.3242   -3.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    1.8870   -3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    2.5817   -2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791    0.2354   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.0108   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050    3.2774   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    2.5865   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    3.2821    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.0889    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815    1.5973    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    1.5179    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770   -0.3963    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -0.4895    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280   -0.9229    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061   -2.0780    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121    0.3173    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989   -1.0107    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320   -1.4876    2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6398   -2.6881    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0944   -1.4926   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3686   -0.1986    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1164   -3.1716    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4478   -1.9104    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4271   -1.5061   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0358   -0.7720    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3773   -2.4944    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6098    1.0327    1.6126 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 12 34  1  0
 34 35  2  0
 35  4  1  0
 34  9  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 35 85  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      23.326  16.666   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      51.534  21.788   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      54.197  21.947   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      54.724  14.895   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.659  17.436   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.993  16.666   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.327  17.436   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.660  16.666   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.994  17.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.328  16.666   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.661  17.436   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.995  16.666   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.329  17.436   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.662  16.666   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.996  17.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.330  16.666   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.664  17.436   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.997  16.666   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.331  17.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      44.665  16.666   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      54.860  17.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      54.428  18.977   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      50.160  15.134   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      51.667  14.814   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      51.659  18.812   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.666  17.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      52.911  21.099   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      53.974  16.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      53.003  19.562   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      49.999  16.666   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      52.437  16.148   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      51.406  17.292   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      45.998  17.436   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      45.998  18.976   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      47.332  16.666   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   33                                                       
CONECT   21   22   28                                                       
CONECT   22   21   29                                                       
CONECT   23   24   30                                                       
CONECT   24   23   31                                                       
CONECT   25   29   32                                                       
CONECT   26   30   35                                                       
CONECT   27    2    3   29                                                  
CONECT   28    4   21   31                                                  
CONECT   29   22   25   27                                                  
CONECT   30   23   26   32                                                  
CONECT   31   24   28   32                                                  
CONECT   32   25   30   31                                                  
CONECT   33   20   34   35                                                  
CONECT   34   33                                                            
CONECT   35   26   33                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0034578
HETATM    1  C1  UNL     1     -10.489  -0.664   3.566  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.456  -0.137   2.957  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.456   0.611   3.749  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.280  -0.272   1.535  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.262  -0.948   0.813  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.134  -1.746  -0.304  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.072  -1.785  -1.215  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.082  -2.791  -2.289  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.976  -0.931  -1.196  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.052  -0.834  -2.215  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.082   0.118  -1.880  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.369   0.643  -0.644  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.628   1.689   0.095  1.00  0.00           C  
HETATM   14  O1  UNL     1      -4.472   2.149  -0.561  1.00  0.00           O  
HETATM   15  C14 UNL     1      -3.397   1.332  -0.857  1.00  0.00           C  
HETATM   16  O2  UNL     1      -3.464   0.122  -0.515  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.181   1.869  -1.565  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.180   0.746  -1.726  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.056   1.277  -2.434  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.028   0.143  -2.576  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.303   0.570  -3.269  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.023   1.655  -2.537  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.409   1.186  -1.117  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.106   2.303  -0.463  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.577   2.205   0.928  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.628   1.272   1.363  1.00  0.00           C  
HETATM   27  C25 UNL     1       5.360  -0.163   1.172  1.00  0.00           C  
HETATM   28  C26 UNL     1       6.486  -1.030   1.768  1.00  0.00           C  
HETATM   29  C27 UNL     1       7.811  -0.734   1.129  1.00  0.00           C  
HETATM   30  C28 UNL     1       8.890  -1.619   1.758  1.00  0.00           C  
HETATM   31  C29 UNL     1      10.184  -1.274   1.077  1.00  0.00           C  
HETATM   32  C30 UNL     1      11.337  -2.092   1.621  1.00  0.00           C  
HETATM   33  C31 UNL     1      12.597  -1.695   0.895  1.00  0.00           C  
HETATM   34  C32 UNL     1      -7.530   0.022  -0.188  1.00  0.00           C  
HETATM   35  C33 UNL     1      -8.131   0.292   1.028  1.00  0.00           C  
HETATM   36  H1  UNL     1     -10.589  -0.538   4.657  1.00  0.00           H  
HETATM   37  H2  UNL     1     -11.286  -1.230   3.124  1.00  0.00           H  
HETATM   38  H3  UNL     1      -8.649   0.498   4.844  1.00  0.00           H  
HETATM   39  H4  UNL     1      -8.503   1.695   3.529  1.00  0.00           H  
HETATM   40  H5  UNL     1      -7.415   0.294   3.527  1.00  0.00           H  
HETATM   41  H6  UNL     1     -11.273  -0.834   1.172  1.00  0.00           H  
HETATM   42  H7  UNL     1     -10.926  -2.441  -0.545  1.00  0.00           H  
HETATM   43  H8  UNL     1      -9.816  -3.580  -1.998  1.00  0.00           H  
HETATM   44  H9  UNL     1      -9.480  -2.262  -3.204  1.00  0.00           H  
HETATM   45  H10 UNL     1      -8.121  -3.282  -2.468  1.00  0.00           H  
HETATM   46  H11 UNL     1      -7.031  -1.375  -3.135  1.00  0.00           H  
HETATM   47  H12 UNL     1      -5.247   0.382  -2.523  1.00  0.00           H  
HETATM   48  H13 UNL     1      -5.267   1.296   1.093  1.00  0.00           H  
HETATM   49  H14 UNL     1      -6.300   2.537   0.389  1.00  0.00           H  
HETATM   50  H15 UNL     1      -1.791   2.693  -0.945  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.544   2.252  -2.529  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.633  -0.051  -2.346  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.898   0.344  -0.754  1.00  0.00           H  
HETATM   54  H19 UNL     1      -0.257   1.679  -3.404  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.459   2.109  -1.827  1.00  0.00           H  
HETATM   56  H21 UNL     1       1.297  -0.299  -1.610  1.00  0.00           H  
HETATM   57  H22 UNL     1       0.560  -0.635  -3.218  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.149   0.857  -4.316  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.969  -0.324  -3.279  1.00  0.00           H  
HETATM   60  H25 UNL     1       3.956   1.887  -3.058  1.00  0.00           H  
HETATM   61  H26 UNL     1       2.443   2.582  -2.412  1.00  0.00           H  
HETATM   62  H27 UNL     1       3.879   0.235  -1.235  1.00  0.00           H  
HETATM   63  H28 UNL     1       2.444   1.011  -0.558  1.00  0.00           H  
HETATM   64  H29 UNL     1       3.505   3.277  -0.587  1.00  0.00           H  
HETATM   65  H30 UNL     1       5.029   2.587  -1.102  1.00  0.00           H  
HETATM   66  H31 UNL     1       4.875   3.282   1.222  1.00  0.00           H  
HETATM   67  H32 UNL     1       3.637   2.089   1.584  1.00  0.00           H  
HETATM   68  H33 UNL     1       6.582   1.597   0.818  1.00  0.00           H  
HETATM   69  H34 UNL     1       5.865   1.518   2.444  1.00  0.00           H  
HETATM   70  H35 UNL     1       5.377  -0.396   0.083  1.00  0.00           H  
HETATM   71  H36 UNL     1       4.426  -0.490   1.626  1.00  0.00           H  
HETATM   72  H37 UNL     1       6.528  -0.923   2.869  1.00  0.00           H  
HETATM   73  H38 UNL     1       6.206  -2.078   1.544  1.00  0.00           H  
HETATM   74  H39 UNL     1       8.112   0.317   1.182  1.00  0.00           H  
HETATM   75  H40 UNL     1       7.799  -1.011   0.054  1.00  0.00           H  
HETATM   76  H41 UNL     1       8.932  -1.488   2.842  1.00  0.00           H  
HETATM   77  H42 UNL     1       8.640  -2.688   1.573  1.00  0.00           H  
HETATM   78  H43 UNL     1      10.094  -1.493  -0.006  1.00  0.00           H  
HETATM   79  H44 UNL     1      10.369  -0.199   1.175  1.00  0.00           H  
HETATM   80  H45 UNL     1      11.116  -3.172   1.389  1.00  0.00           H  
HETATM   81  H46 UNL     1      11.448  -1.910   2.697  1.00  0.00           H  
HETATM   82  H47 UNL     1      12.427  -1.506  -0.183  1.00  0.00           H  
HETATM   83  H48 UNL     1      13.036  -0.772   1.317  1.00  0.00           H  
HETATM   84  H49 UNL     1      13.377  -2.494   0.972  1.00  0.00           H  
HETATM   85  H50 UNL     1      -7.610   1.033   1.613  1.00  0.00           H  
CONECT    1    2    2   36   37
CONECT    2    3    4
CONECT    3   38   39   40
CONECT    4    5    5   35
CONECT    5    6   41
CONECT    6    7    7   42
CONECT    7    8    9
CONECT    8   43   44   45
CONECT    9   10   10   34
CONECT   10   11   46
CONECT   11   12   12   47
CONECT   12   13   34
CONECT   13   14   48   49
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   25   64   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28   70   71
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31   76   77
CONECT   31   32   78   79
CONECT   32   33   80   81
CONECT   33   82   83   84
CONECT   34   35   35
CONECT   35   85
END

HMDB0034578
     RDKit          3D
Deterrol stearate
 85 86  0  0  0  0  0  0  0  0999 V2000
  -10.4889   -0.6644    3.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4563   -0.1370    2.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4556    0.6106    3.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2797   -0.2724    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2619   -0.9478    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1339   -1.7456   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0721   -1.7853   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0821   -2.7911   -2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9756   -0.9310   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0522   -0.8340   -2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822    0.1177   -1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3692    0.6431   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6277    1.6888    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724    2.1490   -0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    1.3319   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    0.1222   -0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    1.8689   -1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802    0.7462   -1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    1.2774   -2.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    0.1432   -2.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.5695   -3.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    1.6545   -2.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    1.1856   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    2.3033   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774    2.2046    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    1.2725    1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -0.1629    1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856   -1.0295    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112   -0.7338    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902   -1.6191    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1839   -1.2741    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3372   -2.0921    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5974   -1.6953    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5304    0.0224   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1314    0.2915    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5885   -0.5379    4.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2862   -1.2305    3.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6493    0.4978    4.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5029    1.6951    3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4154    0.2939    3.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2728   -0.8340    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9263   -2.4410   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8165   -3.5800   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4805   -2.2616   -3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1212   -3.2821   -2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0313   -1.3749   -3.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469    0.3820   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673    1.2958    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3005    2.5371    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909    2.6934   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    2.2523   -2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -0.0514   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    0.3442   -0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.6793   -3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    2.1089   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.2992   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -0.6346   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    0.8571   -4.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -0.3242   -3.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    1.8870   -3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    2.5817   -2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791    0.2354   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.0108   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050    3.2774   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    2.5865   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    3.2821    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.0889    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815    1.5973    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    1.5179    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770   -0.3963    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -0.4895    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280   -0.9229    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061   -2.0780    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121    0.3173    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989   -1.0107    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320   -1.4876    2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6398   -2.6881    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0944   -1.4926   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3686   -0.1986    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1164   -3.1716    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4478   -1.9104    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4271   -1.5061   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0358   -0.7720    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3773   -2.4944    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6098    1.0327    1.6126 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 12 34  1  0
 34 35  2  0
 35  4  1  0
 34  9  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 35 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Deterrol stearic acid	Generator
Sesquiterpene, stearic acid ester	HMDB
[4-Methyl-7-(prop-1-en-2-yl)azulen-1-yl]methyl octadecanoic acid	Generator

Chemical Formula

C₃₃H₅₀O₂

Average Molecular Weight

478.7489

Monoisotopic Molecular Weight

478.381080844

IUPAC Name

[4-methyl-7-(prop-1-en-2-yl)azulen-1-yl]methyl octadecanoate

Traditional Name

[4-methyl-7-(prop-1-en-2-yl)azulen-1-yl]methyl octadecanoate

CAS Registry Number

52898-98-3

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC1=C2C=C(C=CC(C)=C2C=C1)C(C)=C

InChI Identifier

InChI=1S/C33H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(34)35-26-30-23-24-31-28(4)21-22-29(27(2)3)25-32(30)31/h21-25H,2,5-20,26H2,1,3-4H3

InChI Key

LIMRDFZTVWETFB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Guaianes

Alternative Parents

Substituents

Guaiane sesquiterpenoid
Azulene
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034578)

Source

Endogenous

Endogenous (HMDB: HMDB0034578)

Plant

Plant (HMDB: HMDB0034578)

Animal

Animal (HMDB: HMDB0034578)

Exogenous

Food

Food (HMDB: HMDB0034578)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0034578)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034578)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034578)

Lipid metabolism pathway (HMDB: HMDB0034578)

Cellular process

Cell signaling (HMDB: HMDB0034578)

Biochemical process

Lipid transport (HMDB: HMDB0034578)

Role

Biological role

Energy source (HMDB: HMDB0034578)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034578)

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	3.4e-09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0003 g/L	ALOGPS
logP	8.98	ALOGPS
logP	11.56	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	151.13 m³·mol⁻¹	ChemAxon
Polarizability	63.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	223.302	31661259
DarkChem	[M-H]-	224.133	31661259
DeepCCS	[M+H]+	224.342	30932474
DeepCCS	[M-H]-	220.785	30932474
DeepCCS	[M-2H]-	256.865	30932474
DeepCCS	[M+Na]+	233.157	30932474
AllCCS	[M+H]+	225.0	32859911
AllCCS	[M+H-H2O]+	223.5	32859911
AllCCS	[M+NH4]+	226.4	32859911
AllCCS	[M+Na]+	226.8	32859911
AllCCS	[M-H]-	213.0	32859911
AllCCS	[M+Na-2H]-	216.6	32859911
AllCCS	[M+HCOO]-	220.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.98 minutes	32390414
Predicted by Siyang on May 30, 2022	37.0126 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.95 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4525.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1132.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	440.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	568.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	857.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1621.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1531.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	118.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3472.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1057.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2974.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1275.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	777.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	905.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	853.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deterrol stearate	CCCCCCCCCCCCCCCCCC(=O)OCC1=C2C=C(C=CC(C)=C2C=C1)C(C)=C	4198.0	Standard polar	33892256
Deterrol stearate	CCCCCCCCCCCCCCCCCC(=O)OCC1=C2C=C(C=CC(C)=C2C=C1)C(C)=C	3298.4	Standard non polar	33892256
Deterrol stearate	CCCCCCCCCCCCCCCCCC(=O)OCC1=C2C=C(C=CC(C)=C2C=C1)C(C)=C	3837.8	Semi standard non polar	33892256

Spectra

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

FDB013091

KNApSAcK ID

C00054578

Chemspider ID

30777059

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57473060

PDB ID

Not Available

ChEBI ID

166673

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1465591

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 Deterrol stearate (HMDB0034578)

MOL for HMDB0034578 (Deterrol stearate)

3D MOL for HMDB0034578 (Deterrol stearate)

3D SDF for HMDB0034578 (Deterrol stearate)

3D-SDF for HMDB0034578 (Deterrol stearate)

PDB for HMDB0034578 (Deterrol stearate)

3D PDB for HMDB0034578 (Deterrol stearate)

SMILES for HMDB0034578 (Deterrol stearate)

INCHI for HMDB0034578 (Deterrol stearate)

Structure for HMDB0034578 (Deterrol stearate)

3D Structure for HMDB0034578 (Deterrol stearate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized