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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:36:13 UTC

Update Date

2022-03-07 02:53:52 UTC

HMDB ID

HMDB0033829

Secondary Accession Numbers

HMDB33829

Metabolite Identification

Common Name

24-Ethyllophenol

Description

24-Ethyllophenol 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 significant number of articles have been published on 24-Ethyllophenol.

Structure

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


  Mrv0541 05061307232D          

 31 34  0  0  0  0            999 V2000
    6.2078   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453   -3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9203   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2224   -6.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4859   -2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9231   -3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6828   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2703   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8685   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6531   -5.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848   -4.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1979   -4.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1385   -3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4924   -4.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3539   -3.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7078   -3.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5078   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0508   -5.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6970   -4.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9203   -3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2662   -5.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123   -4.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3101   -4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6639   -4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408   -3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0947   -4.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4485   -5.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 17 15  1  0  0  0  0
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 22 19  1  0  0  0  0
 23 11  2  0  0  0  0
 24 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 12  1  0  0  0  0
 25 21  1  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27 15  1  0  0  0  0
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 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29  6  1  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30  7  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
M  END

HMDB0033829
     RDKit          3D
24-Ethyllophenol
 83 86  0  0  0  0  0  0  0  0999 V2000
    6.2418    1.8340    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    1.3374   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 82  1  0
 31 83  1  0
M  END


  Mrv0541 05061307232D          

 31 34  0  0  0  0            999 V2000
    6.2078   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453   -3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30  7  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033829

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,19-22,24-28,31H,8-10,12-18H2,1-7H3

> <INCHI_KEY>
IYIFZADLIMVECH-UHFFFAOYSA-N

> <FORMULA>
C30H52O

> <MOLECULAR_WEIGHT>
428.7333

> <EXACT_MASS>
428.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
55.053277674784525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.58

> <JCHEM_LOGP>
8.209449618333334

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957638198850066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0677290518229814

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
134.23769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0033829
     RDKit          3D
24-Ethyllophenol
 83 86  0  0  0  0  0  0  0  0999 V2000
    6.2418    1.8340    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    1.3374   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239   -0.0735   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501   -0.2871    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.5514   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    0.2362    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.5353    1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287    0.9245    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    2.4226    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    2.7850   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    1.5102   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813    0.8613   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219    1.4542    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    0.6257    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6021   -0.0727    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -0.7212    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6201    0.2961    1.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6916   -1.0023   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1268    0.2526   -0.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598   -1.7092   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682   -1.2598   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -1.0558   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679   -2.4071    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -0.5951   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950   -1.0074   -1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -0.8003   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.6366   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    1.1974   -2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -1.1011   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1835   -1.0257    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -2.5152   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966    2.8066    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    2.1308    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459    1.1719    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    1.5093   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    1.9959   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733   -0.2185   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050   -1.3425    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -0.0254    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    1.6033   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    0.2281   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939   -0.8585    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002    0.4741    2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -0.2229    2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    1.5739    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535    0.6186    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    2.8997   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    2.7686    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    3.3357   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881    3.4735   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    1.5804   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880    2.4750    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061   -0.1281    2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    1.2085    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220    0.7382   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -1.6689    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626    0.1001    2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6982    0.2291    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2864    1.3253    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5804   -1.6034    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0329    0.1620   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5401   -1.5069   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0766   -2.8024   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -2.0291   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868   -0.3097   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -2.3074    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151   -2.9724    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -3.0504    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -1.0947    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -2.0846   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -0.3887   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -1.4426   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -1.1761   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    1.9807   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    1.6749   -3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007    0.3560   -3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -0.9949   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8596   -0.1905    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166   -1.1688    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256   -1.9526    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705   -3.1815   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381   -2.7156   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   -2.8104    0.2833 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
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  9 10  1  0
 10 11  1  0
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 12 13  2  0
 13 14  1  0
 14 15  1  0
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 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
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 26 27  1  0
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  3 29  1  0
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 27  8  1  0
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 24 12  1  0
 22 15  1  0
  1 32  1  0
  1 33  1  0
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  2 35  1  0
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  3 37  1  0
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 31 81  1  0
 31 82  1  0
 31 83  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      11.588  -2.544   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.898  -6.545   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.588  -5.211   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.518  -3.877   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.548 -11.622   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.574  -5.241   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.123  -6.627   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.128  -2.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.208  -5.211   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.438  -3.877   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.155 -10.194   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.619 -10.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.892  -7.952   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.036  -8.982   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.659  -6.151   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.052  -7.579   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.194  -5.675   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.588  -7.103   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.128  -5.211   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.748  -5.211   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.228 -10.116   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.898  -3.877   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.834  -8.688   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.518  -6.545   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.764  -9.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.370  -8.212   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.979  -7.657   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.373  -9.085   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.049  -6.706   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.443  -8.133   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      28.837  -9.561   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    1   22                                                       
CONECT    9   10   20                                                       
CONECT   10    9   22                                                       
CONECT   11   12   23                                                       
CONECT   12   11   25                                                       
CONECT   13   14   24                                                       
CONECT   14   13   26                                                       
CONECT   15   17   27                                                       
CONECT   16   18   28                                                       
CONECT   17   15   29                                                       
CONECT   18   16   30                                                       
CONECT   19    2    3   22                                                  
CONECT   20    4    9   24                                                  
CONECT   21    5   25   28                                                  
CONECT   22    8   10   19                                                  
CONECT   23   11   26   27                                                  
CONECT   24   13   20   29                                                  
CONECT   25   12   21   30                                                  
CONECT   26   14   23   29                                                  
CONECT   27   15   23   30                                                  
CONECT   28   16   21   31                                                  
CONECT   29    6   17   24   26                                             
CONECT   30    7   18   25   27                                             
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0033829
HETATM    1  C1  UNL     1       6.242   1.834   0.902  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.991   1.337  -0.492  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.524  -0.074  -0.592  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.250  -0.287   0.136  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.091   0.551  -0.355  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.862   0.236   0.451  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.095   0.535   1.941  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.629   0.925   0.070  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.630   2.423   0.126  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.641   2.785  -0.653  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.239   1.510  -1.136  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.181   0.861  -0.221  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.822   1.454   0.762  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.747   0.626   1.590  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.602  -0.073   0.567  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.834  -0.721   1.066  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.620   0.296   1.896  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.692  -1.002  -0.176  1.00  0.00           C  
HETATM   19  O1  UNL     1      -7.127   0.253  -0.628  1.00  0.00           O  
HETATM   20  C19 UNL     1      -5.960  -1.709  -1.259  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.568  -1.260  -1.531  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.813  -1.056  -0.229  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.768  -2.407   0.465  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.421  -0.595  -0.415  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.795  -1.007  -1.736  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.286  -0.800  -1.532  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.017   0.637  -1.254  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.785   1.197  -2.423  1.00  0.00           C  
HETATM   29  C28 UNL     1       6.580  -1.101  -0.306  1.00  0.00           C  
HETATM   30  C29 UNL     1       7.183  -1.026   1.062  1.00  0.00           C  
HETATM   31  C30 UNL     1       6.075  -2.515  -0.504  1.00  0.00           C  
HETATM   32  H1  UNL     1       5.697   2.807   1.089  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.325   2.131   0.987  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.946   1.172   1.710  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.907   1.509  -1.147  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.231   1.996  -0.959  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.273  -0.218  -1.691  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.905  -1.342   0.144  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.377  -0.025   1.213  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.393   1.603  -0.293  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.927   0.228  -1.401  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.694  -0.858   0.395  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.100   0.474   2.446  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.734  -0.223   2.405  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.446   1.574   2.088  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.154   0.619   0.835  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.520   2.900  -0.271  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.505   2.769   1.180  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.271   3.336  -1.567  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.288   3.473  -0.125  1.00  0.00           H  
HETATM   51  H20 UNL     1      -1.672   1.580  -2.134  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.688   2.475   0.958  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.106  -0.128   2.120  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.343   1.208   2.290  1.00  0.00           H  
HETATM   55  H24 UNL     1      -4.922   0.738  -0.155  1.00  0.00           H  
HETATM   56  H25 UNL     1      -5.716  -1.669   1.589  1.00  0.00           H  
HETATM   57  H26 UNL     1      -6.363   0.100   2.963  1.00  0.00           H  
HETATM   58  H27 UNL     1      -7.698   0.229   1.714  1.00  0.00           H  
HETATM   59  H28 UNL     1      -6.286   1.325   1.661  1.00  0.00           H  
HETATM   60  H29 UNL     1      -7.580  -1.603   0.094  1.00  0.00           H  
HETATM   61  H30 UNL     1      -8.033   0.162  -1.008  1.00  0.00           H  
HETATM   62  H31 UNL     1      -6.540  -1.507  -2.211  1.00  0.00           H  
HETATM   63  H32 UNL     1      -6.077  -2.802  -1.110  1.00  0.00           H  
HETATM   64  H33 UNL     1      -4.064  -2.029  -2.140  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.587  -0.310  -2.121  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.548  -2.307   1.545  1.00  0.00           H  
HETATM   67  H36 UNL     1      -4.715  -2.972   0.387  1.00  0.00           H  
HETATM   68  H37 UNL     1      -2.970  -3.050   0.031  1.00  0.00           H  
HETATM   69  H38 UNL     1      -1.762  -1.095   0.364  1.00  0.00           H  
HETATM   70  H39 UNL     1      -1.927  -2.085  -1.931  1.00  0.00           H  
HETATM   71  H40 UNL     1      -2.130  -0.389  -2.575  1.00  0.00           H  
HETATM   72  H41 UNL     1       0.008  -1.443  -0.669  1.00  0.00           H  
HETATM   73  H42 UNL     1       0.271  -1.176  -2.429  1.00  0.00           H  
HETATM   74  H43 UNL     1       1.496   1.981  -2.174  1.00  0.00           H  
HETATM   75  H44 UNL     1       0.050   1.675  -3.139  1.00  0.00           H  
HETATM   76  H45 UNL     1       1.201   0.356  -3.037  1.00  0.00           H  
HETATM   77  H46 UNL     1       7.437  -0.995  -1.029  1.00  0.00           H  
HETATM   78  H47 UNL     1       7.860  -0.191   1.233  1.00  0.00           H  
HETATM   79  H48 UNL     1       6.417  -1.169   1.873  1.00  0.00           H  
HETATM   80  H49 UNL     1       7.826  -1.953   1.159  1.00  0.00           H  
HETATM   81  H50 UNL     1       6.970  -3.182  -0.331  1.00  0.00           H  
HETATM   82  H51 UNL     1       5.738  -2.716  -1.521  1.00  0.00           H  
HETATM   83  H52 UNL     1       5.351  -2.810   0.283  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   13   24
CONECT   13   14   52
CONECT   14   15   53   54
CONECT   15   16   22   55
CONECT   16   17   18   56
CONECT   17   57   58   59
CONECT   18   19   20   60
CONECT   19   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   24
CONECT   23   66   67   68
CONECT   24   25   69
CONECT   25   26   70   71
CONECT   26   27   72   73
CONECT   27   28
CONECT   28   74   75   76
CONECT   29   30   31   77
CONECT   30   78   79   80
CONECT   31   81   82   83
END

HMDB0033829
     RDKit          3D
24-Ethyllophenol
 83 86  0  0  0  0  0  0  0  0999 V2000
    6.2418    1.8340    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    1.3374   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239   -0.0735   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501   -0.2871    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.5514   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    0.2362    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.5353    1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287    0.9245    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    2.4226    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    2.7850   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    1.5102   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813    0.8613   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219    1.4542    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    0.6257    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6021   -0.0727    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -0.7212    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6201    0.2961    1.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6916   -1.0023   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1268    0.2526   -0.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598   -1.7092   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682   -1.2598   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -1.0558   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679   -2.4071    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -0.5951   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950   -1.0074   -1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -0.8003   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.6366   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    1.1974   -2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -1.1011   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1835   -1.0257    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -2.5152   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966    2.8066    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    2.1308    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459    1.1719    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    1.5093   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    1.9959   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733   -0.2185   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050   -1.3425    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -0.0254    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    1.6033   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    0.2281   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939   -0.8585    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002    0.4741    2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -0.2229    2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    1.5739    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535    0.6186    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    2.8997   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    2.7686    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    3.3357   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881    3.4735   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    1.5804   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880    2.4750    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061   -0.1281    2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    1.2085    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220    0.7382   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -1.6689    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626    0.1001    2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6982    0.2291    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2864    1.3253    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5804   -1.6034    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0329    0.1620   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5401   -1.5069   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0766   -2.8024   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -2.0291   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868   -0.3097   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -2.3074    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151   -2.9724    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -3.0504    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -1.0947    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -2.0846   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -0.3887   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -1.4426   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -1.1761   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    1.9807   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    1.6749   -3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007    0.3560   -3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -0.9949   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8596   -0.1905    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166   -1.1688    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256   -1.9526    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705   -3.1815   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381   -2.7156   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   -2.8104    0.2833 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  2  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  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 15  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
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O

Average Molecular Weight

428.7333

Monoisotopic Molecular Weight

428.401816286

IUPAC Name

14-(5-ethyl-6-methylheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

Traditional Name

14-(5-ethyl-6-methylheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

CAS Registry Number

36735-29-2

SMILES

CCC(CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C)C(C)C

InChI Identifier

InChI=1S/C30H52O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,19-22,24-28,31H,8-10,12-18H2,1-7H3

InChI Key

IYIFZADLIMVECH-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
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0033829)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0033829)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033829)

Source

Endogenous

Endogenous (HMDB: HMDB0033829)

Plant

Plant (HMDB: HMDB0033829)

Animal

Animal (HMDB: HMDB0033829)

Exogenous

Food

Food (HMDB: HMDB0033829)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0033829)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033829)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033829)

Lipid metabolism pathway (HMDB: HMDB0033829)

Cellular process

Cell signaling (HMDB: HMDB0033829)

Biochemical process

Lipid transport (HMDB: HMDB0033829)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033829)

Molecular messenger

Signaling molecule (HMDB: HMDB0033829)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033829)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	175.5 - 176.5 °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	7.58	ALOGPS
logP	8.21	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	18.96	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.24 m³·mol⁻¹	ChemAxon
Polarizability	55.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.089	31661259
DarkChem	[M-H]-	200.899	31661259
DeepCCS	[M-2H]-	246.092	30932474
DeepCCS	[M+Na]+	221.32	30932474
AllCCS	[M+H]+	212.5	32859911
AllCCS	[M+H-H2O]+	210.7	32859911
AllCCS	[M+NH4]+	214.2	32859911
AllCCS	[M+Na]+	214.7	32859911
AllCCS	[M-H]-	206.3	32859911
AllCCS	[M+Na-2H]-	208.8	32859911
AllCCS	[M+HCOO]-	211.6	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.	9.24 minutes	32390414
Predicted by Siyang on May 30, 2022	28.7362 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.62 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	42.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3957.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	883.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	342.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	344.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	750.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1342.8 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	1242.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	109.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2204.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	804.9 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	2370.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	778.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	643.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	315.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	766.1 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	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
24-Ethyllophenol	CCC(CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C)C(C)C	3048.3	Standard polar	33892256
24-Ethyllophenol	CCC(CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C)C(C)C	3279.7	Standard non polar	33892256
24-Ethyllophenol	CCC(CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C)C(C)C	3422.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
24-Ethyllophenol,1TMS,isomer #1	CCC(CCC(C)C1CCC2C3=CCC4C(C)C(O[Si](C)(C)C)CCC4(C)C3CCC21C)C(C)C	3489.2	Semi standard non polar	33892256
24-Ethyllophenol,1TBDMS,isomer #1	CCC(CCC(C)C1CCC2C3=CCC4C(C)C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)C(C)C	3708.6	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 - 24-Ethyllophenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gvk-3119600000-7fe65ca9544b45efa791	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Ethyllophenol GC-MS (1 TMS) - 70eV, Positive	splash10-0079-3102900000-0e5ca9c95b91ae97e2c7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Ethyllophenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Ethyllophenol 10V, Positive-QTOF	splash10-01t9-0012900000-d9aa5e56a942f2dd4ad8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Ethyllophenol 20V, Positive-QTOF	splash10-03fs-5119400000-013ff0876919e7850f49	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Ethyllophenol 40V, Positive-QTOF	splash10-00kb-9056100000-0a872f96383e8cf5ea24	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Ethyllophenol 10V, Negative-QTOF	splash10-004i-0000900000-db2d45f38b38ae093a46	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Ethyllophenol 20V, Negative-QTOF	splash10-004i-0000900000-71e8ab479a95bdacb1f1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Ethyllophenol 40V, Negative-QTOF	splash10-03dj-4019600000-41b64fbf2e7a24d53b1e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Ethyllophenol 10V, Positive-QTOF	splash10-003r-2009600000-2986c0715bbdbdd7ff7f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Ethyllophenol 20V, Positive-QTOF	splash10-00pi-9216300000-fe9f70697e6f12f8dae0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Ethyllophenol 40V, Positive-QTOF	splash10-0a4i-9531000000-d18d6acf3d859f77da12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Ethyllophenol 10V, Negative-QTOF	splash10-004i-0000900000-ed006f256d0151ef0614	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Ethyllophenol 20V, Negative-QTOF	splash10-004i-0000900000-3155e24ef2f1eb49152a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Ethyllophenol 40V, Negative-QTOF	splash10-056r-0002900000-eeff8148780a0a7d94d3	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

FDB011995

KNApSAcK ID

Not Available

Chemspider ID

471448

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

541368

PDB ID

Not Available

ChEBI ID

173034

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1838701

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 24-Ethyllophenol (HMDB0033829)

MOL for HMDB0033829 (24-Ethyllophenol)

3D MOL for HMDB0033829 (24-Ethyllophenol)

3D SDF for HMDB0033829 (24-Ethyllophenol)

3D-SDF for HMDB0033829 (24-Ethyllophenol)

PDB for HMDB0033829 (24-Ethyllophenol)

3D PDB for HMDB0033829 (24-Ethyllophenol)

SMILES for HMDB0033829 (24-Ethyllophenol)

INCHI for HMDB0033829 (24-Ethyllophenol)

Structure for HMDB0033829 (24-Ethyllophenol)

3D Structure for HMDB0033829 (24-Ethyllophenol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra