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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:53:43 UTC

Update Date

2021-09-26 23:00:11 UTC

HMDB ID

HMDB0249383

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

Description

2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3). Based on a literature review very few articles have been published on 2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[2-[2-[2-[2-[2-[(z)-2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112105542D          

 49 48  0  0  0  0            999 V2000
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 48 49  1  0  0  0  0
M  END

HMDB0249383
     RDKit          3D
2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]etho...
125124  0  0  0  0  0  0  0  0999 V2000
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   15.6152    1.4015   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 49125  1  0
M  END


  Mrv1652309112105542D          

 49 48  0  0  0  0            999 V2000
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   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0927    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   38.2361    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.6650    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.0940    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   43.2374    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.9519    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   45.3808    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   47.5242    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.2387    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.9532    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.6676    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249383

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCOCCOCCOCCOC=COCCOCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C38H76O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-40-21-23-42-25-27-44-29-31-46-33-35-48-37-38-49-36-34-47-32-30-45-28-26-43-24-22-41-20-18-39/h33,35,39H,2-32,34,36-38H2,1H3

> <INCHI_KEY>
CCFFBDKBLBDIII-UHFFFAOYSA-N

> <FORMULA>
C38H76O11

> <MOLECULAR_WEIGHT>
709.015

> <EXACT_MASS>
708.538763267

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
91.27529026512559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,9,12,15,18,21,24,27,30-decaoxaoctatetracont-19-en-1-ol

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
6.633592999333333

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
112.53000000000003

> <JCHEM_REFRACTIVITY>
196.36149999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,9,12,15,18,21,24,27,30-decaoxaoctatetracont-19-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249383
     RDKit          3D
2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]etho...
125124  0  0  0  0  0  0  0  0999 V2000
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  -11.1199    0.2170    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3450    0.6070    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0360   -1.4036    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1371    0.2253   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0754   -0.8142   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5469   -2.3837   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4214   -2.3353   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5862   -2.0007   -3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0034    0.3231   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1026    0.3553   -3.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7862   -1.1973   -4.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8635    0.2343   -3.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6239   -2.5989   -2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821   -1.7147   -3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059   -0.8035   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228   -1.6871   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057    0.1729   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7295    1.0152   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9244    1.3700   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310    0.4388   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098    2.8595   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762    2.9806   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    1.8153   -4.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    2.3519   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394   -0.3968   -3.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    0.0079   -3.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    1.4408   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -0.1340    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    0.9356   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -0.6207   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    1.9480    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    1.7602   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539    0.0803   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -0.6634   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -0.0415    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    0.0966    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651   -2.6541    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8332   -2.1147    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855   -1.3503    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7859   -2.5383    2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3938   -1.7439    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3314   -0.8944   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227    1.2627    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3640    0.5580    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0200   -1.0346   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8585   -1.8969   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9762   -1.9561    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778   -0.9514    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5968   -0.7535   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3601    0.3819   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5064    2.2919   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6152    1.4015   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2977    0.0209   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0678   -0.8007    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2783   -0.8574    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0325    0.0769    2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9900    2.2782    2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8815    1.4728    3.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8262   -0.7606    3.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8514    0.1254    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8145    0.5241    4.7100 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
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      28.696  18.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.700  18.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.368  18.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.035  18.108   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      52.703  18.108   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      54.036  17.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      56.704  17.338   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      60.705  18.108   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      64.706  17.338   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      66.039  18.108   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      67.373  17.338   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      68.707  18.108   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      70.040  17.338   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      71.374  18.108   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      72.708  17.338   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      74.041  18.108   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      75.375  17.338   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      76.709  18.108   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      78.042  17.338   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      79.376  18.108   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      80.710  17.338   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      82.043  18.108   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      83.377  17.338   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      84.711  18.108   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      86.045  17.338   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      87.378  18.108   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      88.712  17.338   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      90.046  18.108   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      91.379  17.338   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      92.713  18.108   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    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   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

COMPND    HMDB0249383
HETATM    1  C1  UNL     1     -15.782   2.371   2.588  1.00  0.00           C  
HETATM    2  C2  UNL     1     -16.859   1.718   1.751  1.00  0.00           C  
HETATM    3  C3  UNL     1     -16.205   0.968   0.596  1.00  0.00           C  
HETATM    4  C4  UNL     1     -15.287  -0.069   1.237  1.00  0.00           C  
HETATM    5  C5  UNL     1     -14.578  -0.887   0.211  1.00  0.00           C  
HETATM    6  C6  UNL     1     -13.692  -1.903   0.891  1.00  0.00           C  
HETATM    7  C7  UNL     1     -12.648  -1.253   1.748  1.00  0.00           C  
HETATM    8  C8  UNL     1     -11.735  -0.302   1.102  1.00  0.00           C  
HETATM    9  C9  UNL     1     -10.778  -0.687   0.071  1.00  0.00           C  
HETATM   10  C10 UNL     1     -11.262  -1.314  -1.173  1.00  0.00           C  
HETATM   11  C11 UNL     1     -10.108  -1.555  -2.147  1.00  0.00           C  
HETATM   12  C12 UNL     1      -9.415  -0.311  -2.581  1.00  0.00           C  
HETATM   13  C13 UNL     1      -8.309  -0.692  -3.535  1.00  0.00           C  
HETATM   14  C14 UNL     1      -7.262  -1.577  -2.949  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.547  -0.958  -1.769  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.893   0.304  -2.219  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.127   1.036  -1.143  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.560   2.276  -1.798  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.778   2.122  -2.814  1.00  0.00           O  
HETATM   20  C19 UNL     1      -2.622   1.642  -3.106  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.203   0.234  -2.901  1.00  0.00           C  
HETATM   22  O2  UNL     1      -2.193  -0.265  -1.640  1.00  0.00           O  
HETATM   23  C21 UNL     1      -1.356   0.427  -0.766  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.081   0.427  -1.239  1.00  0.00           C  
HETATM   25  O3  UNL     1       0.836   1.138  -0.313  1.00  0.00           O  
HETATM   26  C23 UNL     1       2.165   1.244  -0.637  1.00  0.00           C  
HETATM   27  C24 UNL     1       2.900  -0.045  -0.756  1.00  0.00           C  
HETATM   28  O4  UNL     1       2.901  -0.804   0.439  1.00  0.00           O  
HETATM   29  C25 UNL     1       3.435  -0.346   1.623  1.00  0.00           C  
HETATM   30  C26 UNL     1       4.733  -0.265   1.838  1.00  0.00           C  
HETATM   31  O5  UNL     1       5.573  -0.669   0.796  1.00  0.00           O  
HETATM   32  C27 UNL     1       6.328  -1.851   1.015  1.00  0.00           C  
HETATM   33  C28 UNL     1       7.214  -1.614   2.211  1.00  0.00           C  
HETATM   34  O6  UNL     1       8.056  -0.553   1.982  1.00  0.00           O  
HETATM   35  C29 UNL     1       8.877  -0.784   0.896  1.00  0.00           C  
HETATM   36  C30 UNL     1       9.850   0.375   0.686  1.00  0.00           C  
HETATM   37  O7  UNL     1      10.670   0.167  -0.392  1.00  0.00           O  
HETATM   38  C31 UNL     1      11.477  -0.941  -0.340  1.00  0.00           C  
HETATM   39  C32 UNL     1      12.465  -0.962   0.780  1.00  0.00           C  
HETATM   40  O8  UNL     1      13.326   0.092   0.739  1.00  0.00           O  
HETATM   41  C33 UNL     1      14.068   0.176  -0.402  1.00  0.00           C  
HETATM   42  C34 UNL     1      15.054   1.355  -0.327  1.00  0.00           C  
HETATM   43  O9  UNL     1      15.938   1.239   0.723  1.00  0.00           O  
HETATM   44  C35 UNL     1      16.716   0.087   0.645  1.00  0.00           C  
HETATM   45  C36 UNL     1      17.672   0.075   1.841  1.00  0.00           C  
HETATM   46  O10 UNL     1      18.465   1.195   1.779  1.00  0.00           O  
HETATM   47  C37 UNL     1      19.377   1.351   2.788  1.00  0.00           C  
HETATM   48  C38 UNL     1      20.346   0.208   2.825  1.00  0.00           C  
HETATM   49  O11 UNL     1      21.283   0.373   3.858  1.00  0.00           O  
HETATM   50  H1  UNL     1     -16.194   3.248   3.117  1.00  0.00           H  
HETATM   51  H2  UNL     1     -14.940   2.647   1.937  1.00  0.00           H  
HETATM   52  H3  UNL     1     -15.372   1.612   3.309  1.00  0.00           H  
HETATM   53  H4  UNL     1     -17.380   0.933   2.352  1.00  0.00           H  
HETATM   54  H5  UNL     1     -17.534   2.510   1.394  1.00  0.00           H  
HETATM   55  H6  UNL     1     -15.585   1.658   0.008  1.00  0.00           H  
HETATM   56  H7  UNL     1     -16.967   0.447  -0.016  1.00  0.00           H  
HETATM   57  H8  UNL     1     -14.516   0.538   1.800  1.00  0.00           H  
HETATM   58  H9  UNL     1     -15.833  -0.664   1.981  1.00  0.00           H  
HETATM   59  H10 UNL     1     -15.347  -1.444  -0.372  1.00  0.00           H  
HETATM   60  H11 UNL     1     -14.017  -0.201  -0.437  1.00  0.00           H  
HETATM   61  H12 UNL     1     -13.385  -2.680   0.212  1.00  0.00           H  
HETATM   62  H13 UNL     1     -14.356  -2.461   1.661  1.00  0.00           H  
HETATM   63  H14 UNL     1     -13.197  -0.707   2.575  1.00  0.00           H  
HETATM   64  H15 UNL     1     -12.092  -2.047   2.341  1.00  0.00           H  
HETATM   65  H16 UNL     1     -11.120   0.217   1.927  1.00  0.00           H  
HETATM   66  H17 UNL     1     -12.345   0.607   0.736  1.00  0.00           H  
HETATM   67  H18 UNL     1     -10.036  -1.404   0.536  1.00  0.00           H  
HETATM   68  H19 UNL     1     -10.137   0.225  -0.138  1.00  0.00           H  
HETATM   69  H20 UNL     1     -12.075  -0.814  -1.690  1.00  0.00           H  
HETATM   70  H21 UNL     1     -11.547  -2.384  -0.907  1.00  0.00           H  
HETATM   71  H22 UNL     1      -9.421  -2.335  -1.763  1.00  0.00           H  
HETATM   72  H23 UNL     1     -10.586  -2.001  -3.060  1.00  0.00           H  
HETATM   73  H24 UNL     1      -9.003   0.323  -1.800  1.00  0.00           H  
HETATM   74  H25 UNL     1     -10.103   0.355  -3.178  1.00  0.00           H  
HETATM   75  H26 UNL     1      -8.786  -1.197  -4.429  1.00  0.00           H  
HETATM   76  H27 UNL     1      -7.863   0.234  -3.943  1.00  0.00           H  
HETATM   77  H28 UNL     1      -7.624  -2.599  -2.715  1.00  0.00           H  
HETATM   78  H29 UNL     1      -6.482  -1.715  -3.751  1.00  0.00           H  
HETATM   79  H30 UNL     1      -7.206  -0.803  -0.903  1.00  0.00           H  
HETATM   80  H31 UNL     1      -5.723  -1.687  -1.511  1.00  0.00           H  
HETATM   81  H32 UNL     1      -5.306   0.173  -3.127  1.00  0.00           H  
HETATM   82  H33 UNL     1      -6.729   1.015  -2.498  1.00  0.00           H  
HETATM   83  H34 UNL     1      -5.924   1.370  -0.380  1.00  0.00           H  
HETATM   84  H35 UNL     1      -4.431   0.439  -0.593  1.00  0.00           H  
HETATM   85  H36 UNL     1      -5.510   2.859  -2.113  1.00  0.00           H  
HETATM   86  H37 UNL     1      -4.176   2.981  -0.982  1.00  0.00           H  
HETATM   87  H38 UNL     1      -2.442   1.815  -4.244  1.00  0.00           H  
HETATM   88  H39 UNL     1      -1.806   2.352  -2.706  1.00  0.00           H  
HETATM   89  H40 UNL     1      -2.939  -0.397  -3.490  1.00  0.00           H  
HETATM   90  H41 UNL     1      -1.227   0.008  -3.408  1.00  0.00           H  
HETATM   91  H42 UNL     1      -1.742   1.441  -0.550  1.00  0.00           H  
HETATM   92  H43 UNL     1      -1.369  -0.134   0.192  1.00  0.00           H  
HETATM   93  H44 UNL     1       0.214   0.936  -2.211  1.00  0.00           H  
HETATM   94  H45 UNL     1       0.402  -0.621  -1.365  1.00  0.00           H  
HETATM   95  H46 UNL     1       2.622   1.948   0.091  1.00  0.00           H  
HETATM   96  H47 UNL     1       2.236   1.760  -1.617  1.00  0.00           H  
HETATM   97  H48 UNL     1       3.954   0.080  -1.087  1.00  0.00           H  
HETATM   98  H49 UNL     1       2.418  -0.663  -1.537  1.00  0.00           H  
HETATM   99  H50 UNL     1       2.765  -0.041   2.410  1.00  0.00           H  
HETATM  100  H51 UNL     1       5.129   0.097   2.774  1.00  0.00           H  
HETATM  101  H52 UNL     1       5.565  -2.654   1.259  1.00  0.00           H  
HETATM  102  H53 UNL     1       6.833  -2.115   0.093  1.00  0.00           H  
HETATM  103  H54 UNL     1       6.586  -1.350   3.105  1.00  0.00           H  
HETATM  104  H55 UNL     1       7.786  -2.538   2.470  1.00  0.00           H  
HETATM  105  H56 UNL     1       9.394  -1.744   1.082  1.00  0.00           H  
HETATM  106  H57 UNL     1       8.331  -0.894  -0.073  1.00  0.00           H  
HETATM  107  H58 UNL     1       9.223   1.263   0.469  1.00  0.00           H  
HETATM  108  H59 UNL     1      10.364   0.558   1.627  1.00  0.00           H  
HETATM  109  H60 UNL     1      12.020  -1.035  -1.300  1.00  0.00           H  
HETATM  110  H61 UNL     1      10.859  -1.897  -0.311  1.00  0.00           H  
HETATM  111  H62 UNL     1      12.976  -1.956   0.737  1.00  0.00           H  
HETATM  112  H63 UNL     1      11.978  -0.951   1.784  1.00  0.00           H  
HETATM  113  H64 UNL     1      14.597  -0.754  -0.684  1.00  0.00           H  
HETATM  114  H65 UNL     1      13.360   0.382  -1.262  1.00  0.00           H  
HETATM  115  H66 UNL     1      14.506   2.292  -0.232  1.00  0.00           H  
HETATM  116  H67 UNL     1      15.615   1.401  -1.296  1.00  0.00           H  
HETATM  117  H68 UNL     1      17.298   0.021  -0.293  1.00  0.00           H  
HETATM  118  H69 UNL     1      16.068  -0.801   0.696  1.00  0.00           H  
HETATM  119  H70 UNL     1      18.278  -0.857   1.824  1.00  0.00           H  
HETATM  120  H71 UNL     1      17.032   0.077   2.748  1.00  0.00           H  
HETATM  121  H72 UNL     1      19.990   2.278   2.607  1.00  0.00           H  
HETATM  122  H73 UNL     1      18.882   1.473   3.778  1.00  0.00           H  
HETATM  123  H74 UNL     1      19.826  -0.761   3.055  1.00  0.00           H  
HETATM  124  H75 UNL     1      20.851   0.125   1.861  1.00  0.00           H  
HETATM  125  H76 UNL     1      20.815   0.524   4.710  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8   63   64
CONECT    8    9   65   66
CONECT    9   10   67   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   79   80
CONECT   16   17   81   82
CONECT   17   18   83   84
CONECT   18   19   85   86
CONECT   19   20
CONECT   20   21   87   88
CONECT   21   22   89   90
CONECT   22   23
CONECT   23   24   91   92
CONECT   24   25   93   94
CONECT   25   26
CONECT   26   27   95   96
CONECT   27   28   97   98
CONECT   28   29
CONECT   29   30   30   99
CONECT   30   31  100
CONECT   31   32
CONECT   32   33  101  102
CONECT   33   34  103  104
CONECT   34   35
CONECT   35   36  105  106
CONECT   36   37  107  108
CONECT   37   38
CONECT   38   39  109  110
CONECT   39   40  111  112
CONECT   40   41
CONECT   41   42  113  114
CONECT   42   43  115  116
CONECT   43   44
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47
CONECT   47   48  121  122
CONECT   48   49  123  124
CONECT   49  125
END

HMDB0249383
     RDKit          3D
2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]etho...
125124  0  0  0  0  0  0  0  0999 V2000
  -15.7824    2.3714    2.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8594    1.7178    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2054    0.9682    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2873   -0.0685    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5784   -0.8874    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6916   -1.9033    0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6483   -1.2532    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7352   -0.3020    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7778   -0.6873    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2622   -1.3138   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1076   -1.5547   -2.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4155   -0.3112   -2.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3086   -0.6922   -3.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2621   -1.5769   -2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5469   -0.9580   -1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928    0.3044   -2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1268    1.0362   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605    2.2757   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780    2.1222   -2.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224    1.6424   -3.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    0.2338   -2.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -0.2647   -1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560    0.4269   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    0.4269   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    1.1376   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    1.2441   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -0.0448   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -0.8038    0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -0.3464    1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -0.2649    1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727   -0.6688    0.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3280   -1.8506    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2136   -1.6137    2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556   -0.5533    1.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.7839    0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8498    0.3751    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6701    0.1667   -0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4773   -0.9409   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4647   -0.9620    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3260    0.0925    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0684    0.1759   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0539    1.3554   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9381    1.2393    0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7157    0.0872    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6723    0.0755    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4645    1.1947    1.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3765    1.3513    2.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3460    0.2077    2.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2833    0.3735    3.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1943    3.2479    3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9398    2.6471    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3715    1.6123    3.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3796    0.9329    2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5343    2.5102    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5847    1.6576    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9667    0.4472   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5164    0.5384    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8335   -0.6638    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3473   -1.4444   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0173   -0.2011   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3853   -2.6802    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3560   -2.4606    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0921   -2.0466    2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1199    0.2170    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3450    0.6070    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0360   -1.4036    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1371    0.2253   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0754   -0.8142   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5469   -2.3837   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4214   -2.3353   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5862   -2.0007   -3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0034    0.3231   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1026    0.3553   -3.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7862   -1.1973   -4.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8635    0.2343   -3.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6239   -2.5989   -2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821   -1.7147   -3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059   -0.8035   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228   -1.6871   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057    0.1729   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7295    1.0152   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9244    1.3700   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310    0.4388   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098    2.8595   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762    2.9806   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    1.8153   -4.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    2.3519   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394   -0.3968   -3.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    0.0079   -3.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    1.4408   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -0.1340    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    0.9356   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -0.6207   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    1.9480    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    1.7602   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539    0.0803   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -0.6634   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -0.0415    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    0.0966    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651   -2.6541    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8332   -2.1147    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855   -1.3503    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7859   -2.5383    2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3938   -1.7439    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3314   -0.8944   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227    1.2627    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3640    0.5580    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0200   -1.0346   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8585   -1.8969   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9762   -1.9561    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778   -0.9514    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5968   -0.7535   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3601    0.3819   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5064    2.2919   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6152    1.4015   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2977    0.0209   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0678   -0.8007    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2783   -0.8574    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0325    0.0769    2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9900    2.2782    2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8815    1.4728    3.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8262   -0.7606    3.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8514    0.1254    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8145    0.5241    4.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₇₆O₁₁

Average Molecular Weight

709.015

Monoisotopic Molecular Weight

708.538763267

IUPAC Name

3,6,9,12,15,18,21,24,27,30-decaoxaoctatetracont-19-en-1-ol

Traditional Name

3,6,9,12,15,18,21,24,27,30-decaoxaoctatetracont-19-en-1-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCOCCOCCOCCOC=COCCOCCOCCOCCOCCOCCO

InChI Identifier

InChI=1S/C38H76O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-40-21-23-42-25-27-44-29-31-46-33-35-48-37-38-49-36-34-47-32-30-45-28-26-43-24-22-41-20-18-39/h33,35,39H,2-32,34,36-38H2,1H3

InChI Key

CCFFBDKBLBDIII-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Polyethylene glycols

Alternative Parents

Substituents

Polyethylene glycol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.29	ALOGPS
logP	6.63	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.53 Å²	ChemAxon
Rotatable Bond Count	45	ChemAxon
Refractivity	196.36 m³·mol⁻¹	ChemAxon
Polarizability	91.28 Å³	ChemAxon
Number of Rings	0	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
DeepCCS	[M+H]+	262.891	30932474
DeepCCS	[M-H]-	259.773	30932474
DeepCCS	[M-2H]-	294.949	30932474
DeepCCS	[M+Na]+	270.302	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	25.1511 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5115.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	217.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	332.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	448.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	983.5 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	1134.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	199.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2708.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	946.1 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	2172.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	907.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	631.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	244.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	362.7 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	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol	CCCCCCCCCCCCCCCCCCOCCOCCOCCOC=COCCOCCOCCOCCOCCOCCO	4700.4	Standard polar	33892256
2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol	CCCCCCCCCCCCCCCCCCOCCOCCOCCOC=COCCOCCOCCOCCOCCOCCO	4427.9	Standard non polar	33892256
2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol	CCCCCCCCCCCCCCCCCCOCCOCCOCCOC=COCCOCCOCCOCCOCCOCCO	4893.8	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 - 2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 10V, Positive-QTOF	splash10-0a4j-9111102400-be777f94257a9de7242d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 20V, Positive-QTOF	splash10-06r2-9100000100-46f906b51dba07daaecd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 40V, Positive-QTOF	splash10-0a4m-9100000000-36adb06e1607491ce491	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 10V, Negative-QTOF	splash10-0a4i-9544001100-e82b0be37086fb18e44a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 20V, Negative-QTOF	splash10-0bt9-9423013100-d08073499434f64f996a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 40V, Negative-QTOF	splash10-0bta-6943100000-ce99a48e3787c0496fff	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol (HMDB0249383)

MOL for HMDB0249383 (2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol)

3D MOL for HMDB0249383 (2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol)

3D SDF for HMDB0249383 (2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol)

3D-SDF for HMDB0249383 (2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol)

PDB for HMDB0249383 (2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol)

3D PDB for HMDB0249383 (2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol)

SMILES for HMDB0249383 (2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol)

INCHI for HMDB0249383 (2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol)

Structure for HMDB0249383 (2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol)

3D Structure for HMDB0249383 (2-[2-[2-[2-[2-[2-[(Z)-2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra