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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:14 UTC

Update Date

2022-03-07 02:52:24 UTC

HMDB ID

HMDB0030022

Secondary Accession Numbers

HMDB30022

Metabolite Identification

Common Name

Ikshusterol

Description

Ikshusterol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Based on a literature review a small amount of articles have been published on Ikshusterol.

Structure

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


  Mrv0541 05061304582D          

 31 34  0  0  0  0            999 V2000
    0.2196    7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    5.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977    6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    4.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    4.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    4.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    5.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657    6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626    3.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6757    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    4.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219    4.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    4.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065    4.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    5.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603    3.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    3.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 20  7  1  0  0  0  0
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 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  2  0  0  0  0
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 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 17  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28  5  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 22  1  0  0  0  0
 31 26  1  0  0  0  0
M  END

HMDB0030022
     RDKit          3D
Ikshusterol
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.6085    1.2149    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190    0.8209    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    1.0035    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    0.5302    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    0.4865    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -0.3526   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6643   -1.0614   -2.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 81  1  0
M  END


  Mrv0541 05061304582D          

 31 34  0  0  0  0            999 V2000
    0.2196    7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    5.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2821    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    4.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0030022

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CCC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3

> <INCHI_KEY>
SXJVFYZNUGGHRG-UHFFFAOYSA-N

> <FORMULA>
C29H50O2

> <MOLECULAR_WEIGHT>
430.7061

> <EXACT_MASS>
430.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.51595596465695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
6.691619455000003

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.197128213956123

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204233421519334

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8269276784512555

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
131.20459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030022
     RDKit          3D
Ikshusterol
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.6085    1.2149    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190    0.8209    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    1.0035    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    0.5302    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    0.4865    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -0.3526   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -1.8294   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.1795   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -1.0614   -2.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -1.6569   -2.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   -0.6062   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -0.8567   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714   -1.4852   -1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551   -0.8481   -2.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450   -1.4706   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -0.6187    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104   -0.7038    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3015    0.5197    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0757    1.0126    1.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3783    1.5483   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924    1.7250    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    0.4561    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    0.1195    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275    0.5560   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    1.4566    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    0.9275    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437   -0.3409   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -1.5071    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    0.5164   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -0.9420   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600    1.3182   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    0.3032    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    2.1294    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1356    1.4035    2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454    1.4231    2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273   -0.2389    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330    2.1454    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    1.0967    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595   -0.5205    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    0.3680    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    1.5903    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539   -0.0645   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560   -1.9695    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -2.4969   -0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -2.1113   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372    0.8882   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -0.4277   -3.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -1.9070   -2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -1.6681   -3.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -2.6762   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    0.3357   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -1.3963    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -2.5482   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -1.5035   -3.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942   -2.2170   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763   -0.7197    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640   -1.6001    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0033    0.1897   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9481    0.5401    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8830    2.5141   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824    1.2173   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437    2.5768    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3939    1.9208    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    0.8318    2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339    0.2679    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452   -0.9427    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    0.9075   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    2.2704   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    2.0635    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838    0.7043    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347    1.7505    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475   -1.3323    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -2.4810    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -1.6558    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353    0.6625   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872   -1.0724   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329   -1.3589   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260   -1.5282    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024    1.2761   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446    0.8938   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526    2.4133   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 29 31  1  0
 27  8  1  0
 27 11  1  0
 24 12  1  0
 22 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 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       0.410  14.332   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.720  10.331   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.410  11.665   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.340  12.998   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.945  10.249   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.396  11.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.950  14.332   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.030  11.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.260  12.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.714   8.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.858   7.894   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.875   9.297   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.481  10.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.410   9.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.016  11.201   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.050   6.760   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.441   6.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.950  11.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.570  11.665   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.720  12.998   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.586   7.236   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.195   7.791   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.340  10.331   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.192   8.664   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.801   9.218   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.977   6.681   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.656   8.188   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.265   8.742   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.872  10.170   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.659   7.315   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.832   5.651   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    1   20                                                       
CONECT    8    9   19                                                       
CONECT    9    8   20                                                       
CONECT   10   11   23                                                       
CONECT   11   10   24                                                       
CONECT   12   14   22                                                       
CONECT   13   15   25                                                       
CONECT   14   12   28                                                       
CONECT   15   13   29                                                       
CONECT   16   21   22                                                       
CONECT   17   21   26                                                       
CONECT   18    2    3   20                                                  
CONECT   19    4    8   23                                                  
CONECT   20    7    9   18                                                  
CONECT   21   16   17   28                                                  
CONECT   22   12   16   30                                                  
CONECT   23   10   19   29                                                  
CONECT   24   11   27   29                                                  
CONECT   25   13   27   28                                                  
CONECT   26   17   27   31                                                  
CONECT   27   24   25   26                                                  
CONECT   28    5   14   21   25                                             
CONECT   29    6   15   23   24                                             
CONECT   30   22                                                            
CONECT   31   26                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0253292
HETATM    1  C1  UNL     1       7.013  -1.385   0.183  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.447  -0.580   1.274  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.050  -0.018   1.062  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.088  -1.130   0.871  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.661  -0.866   0.621  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.204  -0.222  -0.606  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.667  -1.154  -1.767  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.702  -0.229  -0.811  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.448   0.468  -2.121  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.616   1.482  -1.920  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.174   1.163  -0.562  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.499   0.519  -0.650  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.644  -0.651  -1.580  1.00  0.00           C  
HETATM   14  O1  UNL     1      -2.255  -1.858  -1.044  1.00  0.00           O  
HETATM   15  C14 UNL     1      -4.142  -0.748  -1.759  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.921  -0.573  -0.709  1.00  0.00           C  
HETATM   17  C16 UNL     1      -6.399  -0.681  -0.955  1.00  0.00           C  
HETATM   18  C17 UNL     1      -7.144   0.449  -0.276  1.00  0.00           C  
HETATM   19  O2  UNL     1      -7.838  -0.077   0.793  1.00  0.00           O  
HETATM   20  C18 UNL     1      -6.131   1.470   0.256  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.342   0.713   1.333  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.393  -0.292   0.647  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.570  -1.584   1.438  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.010   0.243   0.720  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.065  -0.627   1.500  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.641  -0.570   1.188  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.126   0.447   0.232  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.642   1.519   1.003  1.00  0.00           C  
HETATM   29  C27 UNL     1       5.022   1.154   0.173  1.00  0.00           C  
HETATM   30  C28 UNL     1       5.475   0.978  -1.226  1.00  0.00           C  
HETATM   31  C29 UNL     1       6.019   2.175   0.803  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.768  -2.091   0.657  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.365  -2.029  -0.398  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.688  -0.753  -0.477  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.357  -1.233   2.192  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.165   0.209   1.559  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.804   0.402   2.101  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.502  -1.935   0.192  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.115  -1.697   1.876  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.315  -0.324   1.569  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.070  -1.841   0.724  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.552   0.747  -0.913  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.973  -2.036  -1.819  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.712  -1.429  -1.662  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.546  -0.639  -2.742  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.425  -1.298  -0.904  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.358   1.005  -2.507  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.209  -0.272  -2.928  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.207   2.534  -1.976  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.405   1.465  -2.723  1.00  0.00           H  
HETATM   51  H20 UNL     1      -1.376   2.179  -0.090  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.192   1.310  -1.081  1.00  0.00           H  
HETATM   53  H22 UNL     1      -2.226  -0.404  -2.550  1.00  0.00           H  
HETATM   54  H23 UNL     1      -2.750  -2.632  -1.376  1.00  0.00           H  
HETATM   55  H24 UNL     1      -4.570  -0.959  -2.734  1.00  0.00           H  
HETATM   56  H25 UNL     1      -6.771  -1.667  -0.614  1.00  0.00           H  
HETATM   57  H26 UNL     1      -6.629  -0.600  -2.035  1.00  0.00           H  
HETATM   58  H27 UNL     1      -7.838   0.967  -0.956  1.00  0.00           H  
HETATM   59  H28 UNL     1      -7.971  -1.053   0.736  1.00  0.00           H  
HETATM   60  H29 UNL     1      -6.691   2.250   0.797  1.00  0.00           H  
HETATM   61  H30 UNL     1      -5.467   1.834  -0.528  1.00  0.00           H  
HETATM   62  H31 UNL     1      -6.115   0.172   1.912  1.00  0.00           H  
HETATM   63  H32 UNL     1      -4.807   1.381   2.006  1.00  0.00           H  
HETATM   64  H33 UNL     1      -4.184  -1.501   2.472  1.00  0.00           H  
HETATM   65  H34 UNL     1      -5.691  -1.674   1.571  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.276  -2.476   0.890  1.00  0.00           H  
HETATM   67  H36 UNL     1      -3.001   1.242   1.255  1.00  0.00           H  
HETATM   68  H37 UNL     1      -2.290  -0.409   2.589  1.00  0.00           H  
HETATM   69  H38 UNL     1      -2.476  -1.678   1.386  1.00  0.00           H  
HETATM   70  H39 UNL     1      -0.080  -0.454   2.168  1.00  0.00           H  
HETATM   71  H40 UNL     1      -0.305  -1.609   0.875  1.00  0.00           H  
HETATM   72  H41 UNL     1       1.621   1.745   0.594  1.00  0.00           H  
HETATM   73  H42 UNL     1       0.083   2.505   0.972  1.00  0.00           H  
HETATM   74  H43 UNL     1       0.637   1.285   2.105  1.00  0.00           H  
HETATM   75  H44 UNL     1       4.072   1.690   0.267  1.00  0.00           H  
HETATM   76  H45 UNL     1       6.341   1.645  -1.513  1.00  0.00           H  
HETATM   77  H46 UNL     1       4.647   1.352  -1.901  1.00  0.00           H  
HETATM   78  H47 UNL     1       5.664  -0.050  -1.552  1.00  0.00           H  
HETATM   79  H48 UNL     1       5.761   3.206   0.493  1.00  0.00           H  
HETATM   80  H49 UNL     1       6.013   2.128   1.887  1.00  0.00           H  
HETATM   81  H50 UNL     1       7.027   1.958   0.402  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   29   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8   42
CONECT    7   43   44   45
CONECT    8    9   27   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   27   51
CONECT   12   13   24   52
CONECT   13   14   15   53
CONECT   14   54
CONECT   15   16   16   55
CONECT   16   17   22
CONECT   17   18   56   57
CONECT   18   19   20   58
CONECT   19   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   23   24
CONECT   23   64   65   66
CONECT   24   25   67
CONECT   25   26   68   69
CONECT   26   27   70   71
CONECT   27   28
CONECT   28   72   73   74
CONECT   29   30   31   75
CONECT   30   76   77   78
CONECT   31   79   80   81
END

HMDB0030022
     RDKit          3D
Ikshusterol
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.6085    1.2149    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190    0.8209    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    1.0035    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    0.5302    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    0.4865    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -0.3526   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -1.8294   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.1795   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -1.0614   -2.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -1.6569   -2.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   -0.6062   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -0.8567   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714   -1.4852   -1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551   -0.8481   -2.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450   -1.4706   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -0.6187    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104   -0.7038    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3015    0.5197    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0757    1.0126    1.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3783    1.5483   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924    1.7250    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    0.4561    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    0.1195    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275    0.5560   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    1.4566    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    0.9275    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437   -0.3409   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -1.5071    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    0.5164   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -0.9420   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600    1.3182   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    0.3032    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    2.1294    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1356    1.4035    2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454    1.4231    2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273   -0.2389    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330    2.1454    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    1.0967    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595   -0.5205    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    0.3680    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    1.5903    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539   -0.0645   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560   -1.9695    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -2.4969   -0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -2.1113   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372    0.8882   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -0.4277   -3.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -1.9070   -2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -1.6681   -3.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -2.6762   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    0.3357   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -1.3963    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -2.5482   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -1.5035   -3.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942   -2.2170   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763   -0.7197    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640   -1.6001    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0033    0.1897   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9481    0.5401    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8830    2.5141   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824    1.2173   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437    2.5768    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3939    1.9208    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    0.8318    2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339    0.2679    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452   -0.9427    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    0.9075   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    2.2704   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    2.0635    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838    0.7043    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347    1.7505    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475   -1.3323    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -2.4810    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -1.6558    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353    0.6625   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872   -1.0724   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329   -1.3589   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260   -1.5282    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024    1.2761   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446    0.8938   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526    2.4133   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 29 31  1  0
 27  8  1  0
 27 11  1  0
 24 12  1  0
 22 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Stigmast-5-ene-3beta,7alpha-diol	HMDB
(3beta,7alpha)-Stigmast-5-ene-3,7-diol	HMDB
7a-Hydroxysitosterol	HMDB
Hydroxysitosterol	HMDB
Stigmast-5-ene-3beta,7alpha-diol	HMDB
7-Hydroxysitosterol	MeSH

Chemical Formula

C₂₉H₅₀O₂

Average Molecular Weight

430.7061

Monoisotopic Molecular Weight

430.381080844

IUPAC Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

Traditional Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

CAS Registry Number

34427-61-7

SMILES

CCC(CCC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C

InChI Identifier

InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3

InChI Key

SXJVFYZNUGGHRG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
C24-propyl-sterol-skeleton
7-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	129 - 133 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00017 g/L	ALOGPS
logP	5.96	ALOGPS
logP	6.69	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.2 m³·mol⁻¹	ChemAxon
Polarizability	54.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.99	31661259
DarkChem	[M-H]-	197.628	31661259
DeepCCS	[M-2H]-	244.165	30932474
DeepCCS	[M+Na]+	219.393	30932474
AllCCS	[M+H]+	212.1	32859911
AllCCS	[M+H-H2O]+	210.3	32859911
AllCCS	[M+NH4]+	213.9	32859911
AllCCS	[M+Na]+	214.3	32859911
AllCCS	[M-H]-	206.0	32859911
AllCCS	[M+Na-2H]-	208.4	32859911
AllCCS	[M+HCOO]-	211.1	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.	8.81 minutes	32390414
Predicted by Siyang on May 30, 2022	24.4397 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.6 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	45.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ikshusterol	CCC(CCC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	2715.8	Standard polar	33892256
Ikshusterol	CCC(CCC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	2998.8	Standard non polar	33892256
Ikshusterol	CCC(CCC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	3394.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ikshusterol,1TMS,isomer #1	CCC(CCC(C)C1CCC2C3C(O[Si](C)(C)C)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	3543.1	Semi standard non polar	33892256
Ikshusterol,1TMS,isomer #2	CCC(CCC(C)C1CCC2C3C(O)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3523.5	Semi standard non polar	33892256
Ikshusterol,2TMS,isomer #1	CCC(CCC(C)C1CCC2C3C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	3525.8	Semi standard non polar	33892256
Ikshusterol,1TBDMS,isomer #1	CCC(CCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C	3770.8	Semi standard non polar	33892256
Ikshusterol,1TBDMS,isomer #2	CCC(CCC(C)C1CCC2C3C(O)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	3740.6	Semi standard non polar	33892256
Ikshusterol,2TBDMS,isomer #1	CCC(CCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	3955.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ikshusterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-2225900000-0510eae09f2b875cac1d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ikshusterol GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-6110390000-8479cd72fdba02cd060d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ikshusterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ikshusterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ikshusterol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ikshusterol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ikshusterol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ikshusterol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ikshusterol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	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 - Ikshusterol 10V, Positive-QTOF	splash10-03e9-0004900000-89081fd83f08f3182b61	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ikshusterol 20V, Positive-QTOF	splash10-03dj-5239500000-c1f96ded361455520a2b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ikshusterol 40V, Positive-QTOF	splash10-00l2-9225000000-7111aef58b1509bc3fad	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ikshusterol 10V, Positive-QTOF	splash10-03e9-0004900000-89081fd83f08f3182b61	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ikshusterol 20V, Positive-QTOF	splash10-03dj-5239500000-c1f96ded361455520a2b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ikshusterol 40V, Positive-QTOF	splash10-00l2-9225000000-7111aef58b1509bc3fad	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ikshusterol 10V, Negative-QTOF	splash10-004i-0000900000-aaae8dcf6c9d8a7432e7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ikshusterol 20V, Negative-QTOF	splash10-01t9-0001900000-dce71605f3e85fe8384d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ikshusterol 40V, Negative-QTOF	splash10-01ot-4019600000-6a3576bec055c92c5c97	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ikshusterol 10V, Negative-QTOF	splash10-004i-0000900000-aaae8dcf6c9d8a7432e7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ikshusterol 20V, Negative-QTOF	splash10-01t9-0001900000-dce71605f3e85fe8384d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ikshusterol 40V, Negative-QTOF	splash10-01ot-4019600000-6a3576bec055c92c5c97	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ikshusterol 10V, Negative-QTOF	splash10-004i-0000900000-d3ddef81c134412455e1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ikshusterol 20V, Negative-QTOF	splash10-004i-0000900000-4595a9c13c1a7d4c015c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ikshusterol 40V, Negative-QTOF	splash10-03fr-0002900000-429f896c1559551d6bbb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ikshusterol 10V, Positive-QTOF	splash10-001i-3102900000-bff2cab376ddcf344821	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ikshusterol 20V, Positive-QTOF	splash10-004l-9116300000-e58251d574117cbc8cfc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ikshusterol 40V, Positive-QTOF	splash10-0a4i-9320000000-77db897b274ed99d63f1	2021-09-25	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

FDB001316

KNApSAcK ID

C00032207

Chemspider ID

4477002

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318414

PDB ID

Not Available

ChEBI ID

173037

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1813051

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 Ikshusterol (HMDB0030022)

MOL for HMDB0030022 (Ikshusterol)

3D MOL for HMDB0030022 (Ikshusterol)

3D SDF for HMDB0030022 (Ikshusterol)

3D-SDF for HMDB0030022 (Ikshusterol)

PDB for HMDB0030022 (Ikshusterol)

3D PDB for HMDB0030022 (Ikshusterol)

SMILES for HMDB0030022 (Ikshusterol)

INCHI for HMDB0030022 (Ikshusterol)

Structure for HMDB0030022 (Ikshusterol)

3D Structure for HMDB0030022 (Ikshusterol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra